4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide

C40H34N6O2S4 — CID 123622859

IUPAC4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide
SMILESCC(=O)Nc1sc2cnc(-c3ccc(C(=O)NC4=C(c5nc6ccccc6s5)C5CCN(C(C)C)CC5S4)cc3)cc2c1-c1nc2ccccc2s1
InChIInChI=1S/C40H34N6O2S4/c1-21(2)46-17-16-25-33(20-46)52-40(34(25)38-43-27-8-4-6-10-30(27)49-38)45-36(48)24-14-12-23(13-15-24)29-18-26-32(19-41-29)51-37(42-22(3)47)35(26)39-44-28-9-5-7-11-31(28)50-39/h4-15,18-19,21,25,33H,16-17,20H2,1-3H3,(H,42,47)(H,45,48)
InChIKeyJWOKIMCZVCMBPR-UHFFFAOYSA-N
MW759.02 g/mol
LogP9.75
Rot. Bonds7

About 4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide

4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide (PubChem CID 123622859) has the molecular formula C40H34N6O2S4 and a molecular weight of 759.02 g/mol. Its IUPAC name is 4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide
PubChem CID123622859
Molecular FormulaC40H34N6O2S4
Molecular Weight759.02 g/mol
Exact Mass758.16
IUPAC Name4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide
SMILESCC(=O)Nc1sc2cnc(-c3ccc(C(=O)NC4=C(c5nc6ccccc6s5)C5CCN(C(C)C)CC5S4)cc3)cc2c1-c1nc2ccccc2s1
InChIInChI=1S/C40H34N6O2S4/c1-21(2)46-17-16-25-33(20-46)52-40(34(25)38-43-27-8-4-6-10-30(27)49-38)45-36(48)24-14-12-23(13-15-24)29-18-26-32(19-41-29)51-37(42-22(3)47)35(26)39-44-28-9-5-7-11-31(28)50-39/h4-15,18-19,21,25,33H,16-17,20H2,1-3H3,(H,42,47)(H,45,48)
InChIKeyJWOKIMCZVCMBPR-UHFFFAOYSA-N
XLogP9.75
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.02
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide with MolForge

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Related Compounds

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-2-carboxamide
CID 53245816
N-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide
CID 2444487
2-[4-[[2-[[3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]thiazole-4-carboxamide
CID 54587653
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-2-carboxamide
CID 53247638
2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide
CID 124118010
[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone
CID 16311611
N-(3-(benzo[d]thiazol-2-yl)-4-methylthiophen-2-yl)-2-(isoquinolin-5-yl)acetamide
CID 68786952
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[4-[2-[3-(1,3-benzothiazol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]phenyl]propanamide
CID 144467256
[4-[4-(1,3-Benzothiazol-5-ylamino)quinolin-7-yl]-3-fluorophenyl]-(2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 176274348
[4-[4-(1,3-Benzothiazol-5-ylamino)quinolin-7-yl]-3-fluorophenyl]-(2-methylpiperidin-1-yl)methanone
CID 176274473
[4-[4-(1,3-Benzothiazol-5-ylamino)quinolin-6-yl]-3-fluorophenyl]-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone
CID 176274483
[4-[4-(1,3-benzothiazol-5-ylamino)quinolin-7-yl]-3-fluorophenyl]-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 176274587

Frequently Asked Questions

What is the IUPAC name of 4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide?
The IUPAC name of 4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide (CID 123622859) is 4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide.
What is the SMILES notation for 4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide?
The canonical SMILES for 4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide is CC(=O)Nc1sc2cnc(-c3ccc(C(=O)NC4=C(c5nc6ccccc6s5)C5CCN(C(C)C)CC5S4)cc3)cc2c1-c1nc2ccccc2s1.
What is the InChIKey of 4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide?
The InChIKey is JWOKIMCZVCMBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N6O2S4/c1-21(2)46-17-16-25-33(20-46)52-40(34(25)38-43-27-8-4-6-10-30(27)49-38)45-36(48)24-14-12-23(13-15-24)29-18-26-32(19-41-29)51-37(42-22(3)47)35(26)39-44-28-9-5-7-11-31(28)50-39/h4-15,18-19,21,25,33H,16-17,20H2,1-3H3,(H,42,47)(H,45,48).
What are the key properties of 4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide?
4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide has a molecular weight of 759.02 g/mol, XLogP of 9.75, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-acetamido-3-(1,3-benzothiazol-2-yl)thieno[2,3-c]pyridin-5-yl]-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,7a-tetrahydro-3aH-thieno[2,3-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 123622859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).