N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

C30H34N4O4S2 — CID 59027962

IUPACN-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCC(NC(=O)[C@H](CC2CCCC2)NC(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C30H34N4O4S2/c31-20-23-11-4-6-14-28(23)40(37,38)34-16-7-12-24(15-17-34)32-29(35)25(18-21-8-1-2-9-21)33-30(36)27-19-22-10-3-5-13-26(22)39-27/h3-6,10-11,13-14,19,21,24-25H,1-2,7-9,12,15-18H2,(H,32,35)(H,33,36)/t24?,25-/m0/s1
InChIKeyZVMGGJZNYSZARR-BBMPLOMVSA-N
MW578.76 g/mol
LogP4.81
Rot. Bonds8

About N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 59027962) has the molecular formula C30H34N4O4S2 and a molecular weight of 578.76 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID59027962
Molecular FormulaC30H34N4O4S2
Molecular Weight578.76 g/mol
Exact Mass578.20
IUPAC NameN-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCC(NC(=O)[C@H](CC2CCCC2)NC(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C30H34N4O4S2/c31-20-23-11-4-6-14-28(23)40(37,38)34-16-7-12-24(15-17-34)32-29(35)25(18-21-8-1-2-9-21)33-30(36)27-19-22-10-3-5-13-26(22)39-27/h3-6,10-11,13-14,19,21,24-25H,1-2,7-9,12,15-18H2,(H,32,35)(H,33,36)/t24?,25-/m0/s1
InChIKeyZVMGGJZNYSZARR-BBMPLOMVSA-N
XLogP4.81
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.76
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[(2R)-1-oxo-3-phenyl-1-(3-thiomorpholin-4-ylpropylamino)propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23625950
N-[1-[[(2R)-1-oxo-3-phenyl-1-[3-(4-sulfamoylpiperazin-1-yl)propylamino]propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23626110
6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46236655
N-[1-[[(2S)-5-(4-ethylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 46237698
6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-sulfamoylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46889663
N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 9438056
N-[1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 44434158
N-[1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 44434160
N-[1-[[(2R)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 44434161
N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 44530256
N-[1-(cyanomethylamino)-3-(2-methylpropylsulfonyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 60166496
N-[1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 44434159

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (CID 59027962) is N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is N#Cc1ccccc1S(=O)(=O)N1CCCC(NC(=O)[C@H](CC2CCCC2)NC(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZVMGGJZNYSZARR-BBMPLOMVSA-N. The full InChI is InChI=1S/C30H34N4O4S2/c31-20-23-11-4-6-14-28(23)40(37,38)34-16-7-12-24(15-17-34)32-29(35)25(18-21-8-1-2-9-21)33-30(36)27-19-22-10-3-5-13-26(22)39-27/h3-6,10-11,13-14,19,21,24-25H,1-2,7-9,12,15-18H2,(H,32,35)(H,33,36)/t24?,25-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 578.76 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59027962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).