[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate

C24H23N3O6S2 — CID 2465488

IUPAC[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)sc2c1CCCC2
InChIInChI=1S/C24H23N3O6S2/c25-22(29)21-18-8-4-5-9-19(18)34-23(21)26-20(28)14-33-24(30)15-10-12-17(13-11-15)35(31,32)27-16-6-2-1-3-7-16/h1-3,6-7,10-13,27H,4-5,8-9,14H2,(H2,25,29)(H,26,28)
InChIKeyIAPKHIUXQCQXMW-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.32
Rot. Bonds8

About [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate (PubChem CID 2465488) has the molecular formula C24H23N3O6S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
PubChem CID2465488
Molecular FormulaC24H23N3O6S2
Molecular Weight513.60 g/mol
Exact Mass513.10
IUPAC Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)sc2c1CCCC2
InChIInChI=1S/C24H23N3O6S2/c25-22(29)21-18-8-4-5-9-19(18)34-23(21)26-20(28)14-33-24(30)15-10-12-17(13-11-15)35(31,32)27-16-6-2-1-3-7-16/h1-3,6-7,10-13,27H,4-5,8-9,14H2,(H2,25,29)(H,26,28)
InChIKeyIAPKHIUXQCQXMW-UHFFFAOYSA-N
XLogP3.32
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate (CID 2465488) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate is NC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)sc2c1CCCC2.
What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
The InChIKey is IAPKHIUXQCQXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S2/c25-22(29)21-18-8-4-5-9-19(18)34-23(21)26-20(28)14-33-24(30)15-10-12-17(13-11-15)35(31,32)27-16-6-2-1-3-7-16/h1-3,6-7,10-13,27H,4-5,8-9,14H2,(H2,25,29)(H,26,28).
What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate has a molecular weight of 513.60 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate is sourced from PubChem (CID 2465488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).