3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide

C21H26N2O4S2 — CID 66746633

IUPAC3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide
SMILESCCSCc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(O)(O)CC4)c3c2)o1
InChIInChI=1S/C21H26N2O4S2/c1-2-28-12-15-3-4-19(27-15)14-9-16-18(13-5-7-29(25,26)8-6-13)11-23-20(16)17(10-14)21(22)24/h3-4,9-11,13,23,25-26H,2,5-8,12H2,1H3,(H2,22,24)
InChIKeyCFCDSLZSQJYGRW-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.41
Rot. Bonds6

About 3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide

3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide (PubChem CID 66746633) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide
PubChem CID66746633
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC Name3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide
SMILESCCSCc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(O)(O)CC4)c3c2)o1
InChIInChI=1S/C21H26N2O4S2/c1-2-28-12-15-3-4-19(27-15)14-9-16-18(13-5-7-29(25,26)8-6-13)11-23-20(16)17(10-14)21(22)24/h3-4,9-11,13,23,25-26H,2,5-8,12H2,1H3,(H2,22,24)
InChIKeyCFCDSLZSQJYGRW-UHFFFAOYSA-N
XLogP5.41
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide
CID 66747106
3-(1,1-dioxothian-4-yl)-5-[5-(methoxymethyl)furan-2-yl]-1H-indole-7-carboxamide
CID 66747369
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
3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746838
3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide
CID 66746181
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-[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
5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
CID 66746277
3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide
CID 66745950
3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide
CID 66747317

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide?
The IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide (CID 66746633) is 3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide is CCSCc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(O)(O)CC4)c3c2)o1.
What is the InChIKey of 3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide?
The InChIKey is CFCDSLZSQJYGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-2-28-12-15-3-4-19(27-15)14-9-16-18(13-5-7-29(25,26)8-6-13)11-23-20(16)17(10-14)21(22)24/h3-4,9-11,13,23,25-26H,2,5-8,12H2,1H3,(H2,22,24).
What are the key properties of 3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide?
3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 5.41, 6 rotatable bonds, 4 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-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 66746633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).