N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide

C26H30N2O4S2 — CID 92670489

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCCC4=CCCCC4)cc3c2)cc1C
InChIInChI=1S/C26H30N2O4S2/c1-18-15-22(10-11-23(18)32-3)34(30,31)28(2)21-9-12-24-20(16-21)17-25(33-24)26(29)27-14-13-19-7-5-4-6-8-19/h7,9-12,15-17H,4-6,8,13-14H2,1-3H3,(H,27,29)
InChIKeyZQDQGEUHYSFUBF-UHFFFAOYSA-N
MW498.67 g/mol
LogP5.66
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide (PubChem CID 92670489) has the molecular formula C26H30N2O4S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
PubChem CID92670489
Molecular FormulaC26H30N2O4S2
Molecular Weight498.67 g/mol
Exact Mass498.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCCC4=CCCCC4)cc3c2)cc1C
InChIInChI=1S/C26H30N2O4S2/c1-18-15-22(10-11-23(18)32-3)34(30,31)28(2)21-9-12-24-20(16-21)17-25(33-24)26(29)27-14-13-19-7-5-4-6-8-19/h7,9-12,15-17H,4-6,8,13-14H2,1-3H3,(H,27,29)
InChIKeyZQDQGEUHYSFUBF-UHFFFAOYSA-N
XLogP5.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-propyl-1-benzothiophene-2-carboxamide
CID 92670479
N-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100768491
N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670483
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 92670546
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 99938629
N-[2-(cyclohexen-1-yl)ethyl]-2-methoxy-5-sulfamoylbenzamide
CID 25469750
5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide
CID 17246793
3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
CID 92670595
5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938718
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871324
N-[(2S)-butan-2-yl]-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670616
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246848

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide (CID 92670489) is N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide is COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCCC4=CCCCC4)cc3c2)cc1C.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is ZQDQGEUHYSFUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S2/c1-18-15-22(10-11-23(18)32-3)34(30,31)28(2)21-9-12-24-20(16-21)17-25(33-24)26(29)27-14-13-19-7-5-4-6-8-19/h7,9-12,15-17H,4-6,8,13-14H2,1-3H3,(H,27,29).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 92670489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).