N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one

C96H109N13O7S8 — CID 158497134

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one
SMILESCC(C)N1CCc2c(sc(NC(=O)CCN3C(=O)C=CC3=O)c2-c2nc3ccccc3s2)C1.CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.O=C(CCCCCc1cccnc1)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIInChI=1S/C26H27N3OS2.C24H24N4O3S2.C24H32N4OS2.C22H26N2O2S2/c30-19(9-3-1-2-7-18-8-6-13-27-16-18)15-23-25(20-12-14-28-17-24(20)31-23)26-29-21-10-4-5-11-22(21)32-26;1-14(2)27-11-9-15-18(13-27)33-24(22(15)23-25-16-5-3-4-6-17(16)32-23)26-19(29)10-12-28-20(30)7-8-21(28)31;1-5-16(4)25-12-10-21(29)27-24-22(23-26-18-8-6-7-9-19(18)30-23)17-11-13-28(15(2)3)14-20(17)31-24;1-26-12-6-2-3-7-15(25)13-19-21(16-10-11-23-14-20(16)27-19)22-24-17-8-4-5-9-18(17)28-22/h4-6,8,10-11,13,16,28H,1-3,7,9,12,14-15,17H2;3-8,14H,9-13H2,1-2H3,(H,26,29);6-9,15-16,25H,5,10-14H2,1-4H3,(H,27,29);4-5,8-9,23H,2-3,6-7,10-14H2,1H3/t;;16-;/m..1./s1
InChIKeyHJKYHUZYWQCBRQ-FJPCFGBSSA-N
MW1813.55 g/mol
LogP20.52
Rot. Bonds32

About N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one (PubChem CID 158497134) has the molecular formula C96H109N13O7S8 and a molecular weight of 1813.55 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one
PubChem CID158497134
Molecular FormulaC96H109N13O7S8
Molecular Weight1813.55 g/mol
Exact Mass1811.63
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one
SMILESCC(C)N1CCc2c(sc(NC(=O)CCN3C(=O)C=CC3=O)c2-c2nc3ccccc3s2)C1.CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.O=C(CCCCCc1cccnc1)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIInChI=1S/C26H27N3OS2.C24H24N4O3S2.C24H32N4OS2.C22H26N2O2S2/c30-19(9-3-1-2-7-18-8-6-13-27-16-18)15-23-25(20-12-14-28-17-24(20)31-23)26-29-21-10-4-5-11-22(21)32-26;1-14(2)27-11-9-15-18(13-27)33-24(22(15)23-25-16-5-3-4-6-17(16)32-23)26-19(29)10-12-28-20(30)7-8-21(28)31;1-5-16(4)25-12-10-21(29)27-24-22(23-26-18-8-6-7-9-19(18)30-23)17-11-13-28(15(2)3)14-20(17)31-24;1-26-12-6-2-3-7-15(25)13-19-21(16-10-11-23-14-20(16)27-19)22-24-17-8-4-5-9-18(17)28-22/h4-6,8,10-11,13,16,28H,1-3,7,9,12,14-15,17H2;3-8,14H,9-13H2,1-2H3,(H,26,29);6-9,15-16,25H,5,10-14H2,1-4H3,(H,27,29);4-5,8-9,23H,2-3,6-7,10-14H2,1H3/t;;16-;/m..1./s1
InChIKeyHJKYHUZYWQCBRQ-FJPCFGBSSA-N
XLogP20.52
TPSA245.97 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001813.55
LogP ≤ 520.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one (CID 158497134) is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one is CC(C)N1CCc2c(sc(NC(=O)CCN3C(=O)C=CC3=O)c2-c2nc3ccccc3s2)C1.CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.O=C(CCCCCc1cccnc1)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one?
The InChIKey is HJKYHUZYWQCBRQ-FJPCFGBSSA-N. The full InChI is InChI=1S/C26H27N3OS2.C24H24N4O3S2.C24H32N4OS2.C22H26N2O2S2/c30-19(9-3-1-2-7-18-8-6-13-27-16-18)15-23-25(20-12-14-28-17-24(20)31-23)26-29-21-10-4-5-11-22(21)32-26;1-14(2)27-11-9-15-18(13-27)33-24(22(15)23-25-16-5-3-4-6-17(16)32-23)26-19(29)10-12-28-20(30)7-8-21(28)31;1-5-16(4)25-12-10-21(29)27-24-22(23-26-18-8-6-7-9-19(18)30-23)17-11-13-28(15(2)3)14-20(17)31-24;1-26-12-6-2-3-7-15(25)13-19-21(16-10-11-23-14-20(16)27-19)22-24-17-8-4-5-9-18(17)28-22/h4-6,8,10-11,13,16,28H,1-3,7,9,12,14-15,17H2;3-8,14H,9-13H2,1-2H3,(H,26,29);6-9,15-16,25H,5,10-14H2,1-4H3,(H,27,29);4-5,8-9,23H,2-3,6-7,10-14H2,1H3/t;;16-;/m..1./s1.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one?
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one has a molecular weight of 1813.55 g/mol, XLogP of 20.52, 32 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one is sourced from PubChem (CID 158497134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).