ethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile

C16H17N3OS2 — CID 177228457

IUPACethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile
SMILESCC.N#Cc1c[nH]c2c(NSc3csc(CO)c3)cccc12
InChIInChI=1S/C14H11N3OS2.C2H6/c15-5-9-6-16-14-12(9)2-1-3-13(14)17-20-11-4-10(7-18)19-8-11;1-2/h1-4,6,8,16-18H,7H2;1-2H3
InChIKeyWSLUBFFDSYRLQG-UHFFFAOYSA-N
MW331.47 g/mol
LogP4.74
Rot. Bonds4

About ethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile

ethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile (PubChem CID 177228457) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is ethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Nameethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile
PubChem CID177228457
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Nameethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile
SMILESCC.N#Cc1c[nH]c2c(NSc3csc(CO)c3)cccc12
InChIInChI=1S/C14H11N3OS2.C2H6/c15-5-9-6-16-14-12(9)2-1-3-13(14)17-20-11-4-10(7-18)19-8-11;1-2/h1-4,6,8,16-18H,7H2;1-2H3
InChIKeyWSLUBFFDSYRLQG-UHFFFAOYSA-N
XLogP4.74
TPSA71.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(furan-3-ylsulfanylamino)-1H-indole-3-carbonitrile
CID 170949441
7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 170949823
7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile
CID 177228471
N-(3-cyano-1H-indol-7-yl)-2-ethyl-1,3-thiazole-4-sulfonamide
CID 170949666
7-methyl-1H-indole-3-carbonitrile
CID 34177049
4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile
CID 170949637
3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide
CID 171804927
N-(3-cyano-1H-indol-7-yl)-2-oxo-3H-1,3-thiazole-5-sulfonamide
CID 171055447
N-(3-cyano-1H-indol-7-yl)-2-ethyl-1,3-thiazole-5-sulfonamide
CID 171664629
7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949478
N-(3-cyano-1H-indol-7-yl)-1,2-oxazole-4-sulfonamide
CID 170949418
2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile
CID 170949403

Frequently Asked Questions

What is the IUPAC name of ethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The IUPAC name of ethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile (CID 177228457) is ethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile.
What is the SMILES notation for ethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The canonical SMILES for ethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile is CC.N#Cc1c[nH]c2c(NSc3csc(CO)c3)cccc12.
What is the InChIKey of ethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The InChIKey is WSLUBFFDSYRLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS2.C2H6/c15-5-9-6-16-14-12(9)2-1-3-13(14)17-20-11-4-10(7-18)19-8-11;1-2/h1-4,6,8,16-18H,7H2;1-2H3.
What are the key properties of ethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile?
ethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile has a molecular weight of 331.47 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile is sourced from PubChem (CID 177228457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).