3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide

C20H24N2O3S2 — CID 66746140

IUPAC3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide
SMILESCC1(C)CC(c2c[nH]c3c(C(N)=O)cc(-c4cccs4)cc23)CCS1(O)O
InChIInChI=1S/C20H24N2O3S2/c1-20(2)10-12(5-7-27(20,24)25)16-11-22-18-14(16)8-13(9-15(18)19(21)23)17-4-3-6-26-17/h3-4,6,8-9,11-12,22,24-25H,5,7,10H2,1-2H3,(H2,21,23)
InChIKeyQNTMUTFPDPRHJE-UHFFFAOYSA-N
MW404.56 g/mol
LogP5.40
Rot. Bonds3

About 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide

3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide (PubChem CID 66746140) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide
PubChem CID66746140
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide
SMILESCC1(C)CC(c2c[nH]c3c(C(N)=O)cc(-c4cccs4)cc23)CCS1(O)O
InChIInChI=1S/C20H24N2O3S2/c1-20(2)10-12(5-7-27(20,24)25)16-11-22-18-14(16)8-13(9-15(18)19(21)23)17-4-3-6-26-17/h3-4,6,8-9,11-12,22,24-25H,5,7,10H2,1-2H3,(H2,21,23)
InChIKeyQNTMUTFPDPRHJE-UHFFFAOYSA-N
XLogP5.40
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,1-dioxothian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide
CID 66746965
3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide
CID 66745950
3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746665
3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide
CID 59332756
2-methylpropyl 4-(7-carbamoyl-5-thiophen-2-yl-1H-indol-3-yl)piperidine-1-carboxylate
CID 69475648
3-[1-[3-(4-methylpiperazin-1-yl)propylsulfanyl]piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide
CID 143205423
3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide
CID 59003292
3-(1,1-dioxothian-4-yl)-5-(5-methylthiophen-2-yl)-1H-indole-7-carboxamide
CID 66747184
5-(5-chlorothiophen-2-yl)-3-(1,1-dioxothian-4-yl)-1H-indole-7-carboxamide
CID 66746096
3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide
CID 66746181
3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide
CID 66746456
5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
CID 66746128

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide?
The IUPAC name of 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide (CID 66746140) is 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide is CC1(C)CC(c2c[nH]c3c(C(N)=O)cc(-c4cccs4)cc23)CCS1(O)O.
What is the InChIKey of 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide?
The InChIKey is QNTMUTFPDPRHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-20(2)10-12(5-7-27(20,24)25)16-11-22-18-14(16)8-13(9-15(18)19(21)23)17-4-3-6-26-17/h3-4,6,8-9,11-12,22,24-25H,5,7,10H2,1-2H3,(H2,21,23).
What are the key properties of 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide?
3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide has a molecular weight of 404.56 g/mol, XLogP of 5.40, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide is sourced from PubChem (CID 66746140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).