3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide

C19H20N2O4S2 — CID 66746839

IUPAC3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2csc(CO)c2)cc2c(C3CCS(=O)(=O)CC3)c[nH]c12
InChIInChI=1S/C19H20N2O4S2/c20-19(23)16-7-12(13-5-14(9-22)26-10-13)6-15-17(8-21-18(15)16)11-1-3-27(24,25)4-2-11/h5-8,10-11,21-22H,1-4,9H2,(H2,20,23)
InChIKeyPDKZZRMHPGYFCL-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.78
Rot. Bonds4

About 3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide

3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide (PubChem CID 66746839) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
PubChem CID66746839
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2csc(CO)c2)cc2c(C3CCS(=O)(=O)CC3)c[nH]c12
InChIInChI=1S/C19H20N2O4S2/c20-19(23)16-7-12(13-5-14(9-22)26-10-13)6-15-17(8-21-18(15)16)11-1-3-27(24,25)4-2-11/h5-8,10-11,21-22H,1-4,9H2,(H2,20,23)
InChIKeyPDKZZRMHPGYFCL-UHFFFAOYSA-N
XLogP2.78
TPSA113.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide (CID 66746839) is 3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide is NC(=O)c1cc(-c2csc(CO)c2)cc2c(C3CCS(=O)(=O)CC3)c[nH]c12.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide?
The InChIKey is PDKZZRMHPGYFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c20-19(23)16-7-12(13-5-14(9-22)26-10-13)6-15-17(8-21-18(15)16)11-1-3-27(24,25)4-2-11/h5-8,10-11,21-22H,1-4,9H2,(H2,20,23).
What are the key properties of 3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide?
3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 66746839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).