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

C19H22N2O4S2 — CID 66746838

IUPAC3-(1,1-dihydroxythian-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/C19H22N2O4S2/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/h5-8,10-11,21-22,24-25H,1-4,9H2,(H2,20,23)
InChIKeyGWWZAWXFGFQPSG-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.12
Rot. Bonds4

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

3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide (PubChem CID 66746838) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
PubChem CID66746838
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name3-(1,1-dihydroxythian-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/C19H22N2O4S2/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/h5-8,10-11,21-22,24-25H,1-4,9H2,(H2,20,23)
InChIKeyGWWZAWXFGFQPSG-UHFFFAOYSA-N
XLogP4.12
TPSA119.57 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746839
3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66747267
3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide
CID 66747002
3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide
CID 66746456
5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide
CID 25072225
5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
CID 66746128
5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide
CID 66746116
3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide
CID 66746181
3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746665
5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
CID 66746277
3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide
CID 66747190
3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide
CID 66746921

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide?
The IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide (CID 66746838) is 3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1,1-dihydroxythian-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-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide?
The InChIKey is GWWZAWXFGFQPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/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/h5-8,10-11,21-22,24-25H,1-4,9H2,(H2,20,23).
What are the key properties of 3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide?
3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 66746838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).