3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide

C23H20ClN3O4S2 — CID 11533444

IUPAC3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)CSC3=O)nc3sc4c(c23)CCC(C(N)=O)C4)cc1
InChIInChI=1S/C23H20ClN3O4S2/c1-31-13-5-2-11(3-6-13)18-19-14-7-4-12(21(25)29)8-16(14)33-22(19)26-15(20(18)24)9-27-17(28)10-32-23(27)30/h2-3,5-6,12H,4,7-10H2,1H3,(H2,25,29)
InChIKeyPEYOKAMAZKIBEQ-UHFFFAOYSA-N
MW502.02 g/mol
LogP4.41
Rot. Bonds5

About 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide

3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide (PubChem CID 11533444) has the molecular formula C23H20ClN3O4S2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide.

Molecular Properties

Compound Name3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide
PubChem CID11533444
Molecular FormulaC23H20ClN3O4S2
Molecular Weight502.02 g/mol
Exact Mass501.06
IUPAC Name3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)CSC3=O)nc3sc4c(c23)CCC(C(N)=O)C4)cc1
InChIInChI=1S/C23H20ClN3O4S2/c1-31-13-5-2-11(3-6-13)18-19-14-7-4-12(21(25)29)8-16(14)33-22(19)26-15(20(18)24)9-27-17(28)10-32-23(27)30/h2-3,5-6,12H,4,7-10H2,1H3,(H2,25,29)
InChIKeyPEYOKAMAZKIBEQ-UHFFFAOYSA-N
XLogP4.41
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide?
The IUPAC name of 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide (CID 11533444) is 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide.
What is the SMILES notation for 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide?
The canonical SMILES for 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide is COc1ccc(-c2c(Cl)c(CN3C(=O)CSC3=O)nc3sc4c(c23)CCC(C(N)=O)C4)cc1.
What is the InChIKey of 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide?
The InChIKey is PEYOKAMAZKIBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S2/c1-31-13-5-2-11(3-6-13)18-19-14-7-4-12(21(25)29)8-16(14)33-22(19)26-15(20(18)24)9-27-17(28)10-32-23(27)30/h2-3,5-6,12H,4,7-10H2,1H3,(H2,25,29).
What are the key properties of 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide?
3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide has a molecular weight of 502.02 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide is sourced from PubChem (CID 11533444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).