N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-oxobenzo[f]chromene-2-carboxamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide

C77H65N11O9S6 — CID 158764998

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-oxobenzo[f]chromene-2-carboxamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESCC(C)N1CCc2c(sc(NC(=O)CN3C(=O)CCC3=O)c2-c2nc3ccccc3s2)C1.CN1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2-c2nc3ccccc3s2)C1.CN1CCc2c(sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C29H21N3O3S2.C25H20N4O3S2.C23H24N4O3S2/c1-32-13-12-18-24(15-32)37-28(25(18)27-30-21-8-4-5-9-23(21)36-27)31-26(33)20-14-19-17-7-3-2-6-16(17)10-11-22(19)35-29(20)34;1-28-11-10-16-19(12-28)34-23(21(16)22-26-17-8-4-5-9-18(17)33-22)27-20(30)13-29-24(31)14-6-2-3-7-15(14)25(29)32;1-13(2)26-10-9-14-17(11-26)32-23(25-18(28)12-27-19(29)7-8-20(27)30)21(14)22-24-15-5-3-4-6-16(15)31-22/h2-11,14H,12-13,15H2,1H3,(H,31,33);2-9H,10-13H2,1H3,(H,27,30);3-6,13H,7-12H2,1-2H3,(H,25,28)
InChIKeyIPDKCNLTPZYQCS-UHFFFAOYSA-N
MW1480.84 g/mol
LogP14.65
Rot. Bonds12

About N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-oxobenzo[f]chromene-2-carboxamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-oxobenzo[f]chromene-2-carboxamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (PubChem CID 158764998) has the molecular formula C77H65N11O9S6 and a molecular weight of 1480.84 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-oxobenzo[f]chromene-2-carboxamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-oxobenzo[f]chromene-2-carboxamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
PubChem CID158764998
Molecular FormulaC77H65N11O9S6
Molecular Weight1480.84 g/mol
Exact Mass1479.33
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-oxobenzo[f]chromene-2-carboxamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESCC(C)N1CCc2c(sc(NC(=O)CN3C(=O)CCC3=O)c2-c2nc3ccccc3s2)C1.CN1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2-c2nc3ccccc3s2)C1.CN1CCc2c(sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C29H21N3O3S2.C25H20N4O3S2.C23H24N4O3S2/c1-32-13-12-18-24(15-32)37-28(25(18)27-30-21-8-4-5-9-23(21)36-27)31-26(33)20-14-19-17-7-3-2-6-16(17)10-11-22(19)35-29(20)34;1-28-11-10-16-19(12-28)34-23(21(16)22-26-17-8-4-5-9-18(17)33-22)27-20(30)13-29-24(31)14-6-2-3-7-15(14)25(29)32;1-13(2)26-10-9-14-17(11-26)32-23(25-18(28)12-27-19(29)7-8-20(27)30)21(14)22-24-15-5-3-4-6-16(15)31-22/h2-11,14H,12-13,15H2,1H3,(H,31,33);2-9H,10-13H2,1H3,(H,27,30);3-6,13H,7-12H2,1-2H3,(H,25,28)
InChIKeyIPDKCNLTPZYQCS-UHFFFAOYSA-N
XLogP14.65
TPSA240.66 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001480.84
LogP ≤ 514.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-oxobenzo[f]chromene-2-carboxamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-oxobenzo[f]chromene-2-carboxamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (CID 158764998) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-oxobenzo[f]chromene-2-carboxamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-oxobenzo[f]chromene-2-carboxamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-oxobenzo[f]chromene-2-carboxamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is CC(C)N1CCc2c(sc(NC(=O)CN3C(=O)CCC3=O)c2-c2nc3ccccc3s2)C1.CN1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2-c2nc3ccccc3s2)C1.CN1CCc2c(sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-oxobenzo[f]chromene-2-carboxamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The InChIKey is IPDKCNLTPZYQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O3S2.C25H20N4O3S2.C23H24N4O3S2/c1-32-13-12-18-24(15-32)37-28(25(18)27-30-21-8-4-5-9-23(21)36-27)31-26(33)20-14-19-17-7-3-2-6-16(17)10-11-22(19)35-29(20)34;1-28-11-10-16-19(12-28)34-23(21(16)22-26-17-8-4-5-9-18(17)33-22)27-20(30)13-29-24(31)14-6-2-3-7-15(14)25(29)32;1-13(2)26-10-9-14-17(11-26)32-23(25-18(28)12-27-19(29)7-8-20(27)30)21(14)22-24-15-5-3-4-6-16(15)31-22/h2-11,14H,12-13,15H2,1H3,(H,31,33);2-9H,10-13H2,1H3,(H,27,30);3-6,13H,7-12H2,1-2H3,(H,25,28).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-oxobenzo[f]chromene-2-carboxamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-oxobenzo[f]chromene-2-carboxamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide has a molecular weight of 1480.84 g/mol, XLogP of 14.65, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-oxobenzo[f]chromene-2-carboxamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 158764998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).