[3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate

C20H15N5O4S2 — CID 69443961

IUPAC[3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate
SMILESN#Cc1ccc(N(C(=O)Cc2csc3cc(OS(N)(=O)=O)ccc23)n2ccnc2)cc1
InChIInChI=1S/C20H15N5O4S2/c21-11-14-1-3-16(4-2-14)25(24-8-7-23-13-24)20(26)9-15-12-30-19-10-17(5-6-18(15)19)29-31(22,27)28/h1-8,10,12-13H,9H2,(H2,22,27,28)
InChIKeyNMFCLLGNWUECTK-UHFFFAOYSA-N
MW453.51 g/mol
LogP2.59
Rot. Bonds6

About [3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate

[3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate (PubChem CID 69443961) has the molecular formula C20H15N5O4S2 and a molecular weight of 453.51 g/mol. Its IUPAC name is [3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate.

Molecular Properties

Compound Name[3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate
PubChem CID69443961
Molecular FormulaC20H15N5O4S2
Molecular Weight453.51 g/mol
Exact Mass453.06
IUPAC Name[3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate
SMILESN#Cc1ccc(N(C(=O)Cc2csc3cc(OS(N)(=O)=O)ccc23)n2ccnc2)cc1
InChIInChI=1S/C20H15N5O4S2/c21-11-14-1-3-16(4-2-14)25(24-8-7-23-13-24)20(26)9-15-12-30-19-10-17(5-6-18(15)19)29-31(22,27)28/h1-8,10,12-13H,9H2,(H2,22,27,28)
InChIKeyNMFCLLGNWUECTK-UHFFFAOYSA-N
XLogP2.59
TPSA131.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate?
The IUPAC name of [3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate (CID 69443961) is [3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate.
What is the SMILES notation for [3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate?
The canonical SMILES for [3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate is N#Cc1ccc(N(C(=O)Cc2csc3cc(OS(N)(=O)=O)ccc23)n2ccnc2)cc1.
What is the InChIKey of [3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate?
The InChIKey is NMFCLLGNWUECTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4S2/c21-11-14-1-3-16(4-2-14)25(24-8-7-23-13-24)20(26)9-15-12-30-19-10-17(5-6-18(15)19)29-31(22,27)28/h1-8,10,12-13H,9H2,(H2,22,27,28).
What are the key properties of [3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate?
[3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate has a molecular weight of 453.51 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate is sourced from PubChem (CID 69443961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).