N-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide

C25H26ClN3O3S — CID 155557307

IUPACN-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide
SMILESCCCC[C@H](NC(=O)c1ccc(C)c(NC(=O)c2ccc(-c3ccccc3Cl)s2)c1)C(N)=O
InChIInChI=1S/C25H26ClN3O3S/c1-3-4-9-19(23(27)30)28-24(31)16-11-10-15(2)20(14-16)29-25(32)22-13-12-21(33-22)17-7-5-6-8-18(17)26/h5-8,10-14,19H,3-4,9H2,1-2H3,(H2,27,30)(H,28,31)(H,29,32)/t19-/m0/s1
InChIKeyJWDBEVTZMSQBFU-IBGZPJMESA-N
MW484.02 g/mol
LogP5.40
Rot. Bonds9

About N-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide

N-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide (PubChem CID 155557307) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is N-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide
PubChem CID155557307
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC NameN-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide
SMILESCCCC[C@H](NC(=O)c1ccc(C)c(NC(=O)c2ccc(-c3ccccc3Cl)s2)c1)C(N)=O
InChIInChI=1S/C25H26ClN3O3S/c1-3-4-9-19(23(27)30)28-24(31)16-11-10-15(2)20(14-16)29-25(32)22-13-12-21(33-22)17-7-5-6-8-18(17)26/h5-8,10-14,19H,3-4,9H2,1-2H3,(H2,27,30)(H,28,31)(H,29,32)/t19-/m0/s1
InChIKeyJWDBEVTZMSQBFU-IBGZPJMESA-N
XLogP5.40
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide?
The IUPAC name of N-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide (CID 155557307) is N-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide?
The canonical SMILES for N-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide is CCCC[C@H](NC(=O)c1ccc(C)c(NC(=O)c2ccc(-c3ccccc3Cl)s2)c1)C(N)=O.
What is the InChIKey of N-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide?
The InChIKey is JWDBEVTZMSQBFU-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-3-4-9-19(23(27)30)28-24(31)16-11-10-15(2)20(14-16)29-25(32)22-13-12-21(33-22)17-7-5-6-8-18(17)26/h5-8,10-14,19H,3-4,9H2,1-2H3,(H2,27,30)(H,28,31)(H,29,32)/t19-/m0/s1.
What are the key properties of N-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide?
N-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide has a molecular weight of 484.02 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 155557307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).