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

C22H20ClN3O3S — CID 155549123

IUPACN-[5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide
SMILESCc1ccc(C(=O)N[C@@H](C)C(N)=O)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIInChI=1S/C22H20ClN3O3S/c1-12-7-8-14(21(28)25-13(2)20(24)27)11-17(12)26-22(29)19-10-9-18(30-19)15-5-3-4-6-16(15)23/h3-11,13H,1-2H3,(H2,24,27)(H,25,28)(H,26,29)/t13-/m0/s1
InChIKeyKDQUIWMZXDFLNF-ZDUSSCGKSA-N
MW441.94 g/mol
LogP4.23
Rot. Bonds6

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

N-[5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide (PubChem CID 155549123) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is N-[5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide
PubChem CID155549123
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC NameN-[5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide
SMILESCc1ccc(C(=O)N[C@@H](C)C(N)=O)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIInChI=1S/C22H20ClN3O3S/c1-12-7-8-14(21(28)25-13(2)20(24)27)11-17(12)26-22(29)19-10-9-18(30-19)15-5-3-4-6-16(15)23/h3-11,13H,1-2H3,(H2,24,27)(H,25,28)(H,26,29)/t13-/m0/s1
InChIKeyKDQUIWMZXDFLNF-ZDUSSCGKSA-N
XLogP4.23
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.23
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-oxopropan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide?
The IUPAC name of N-[5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide (CID 155549123) is N-[5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide?
The canonical SMILES for N-[5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide is Cc1ccc(C(=O)N[C@@H](C)C(N)=O)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1.
What is the InChIKey of N-[5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide?
The InChIKey is KDQUIWMZXDFLNF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-12-7-8-14(21(28)25-13(2)20(24)27)11-17(12)26-22(29)19-10-9-18(30-19)15-5-3-4-6-16(15)23/h3-11,13H,1-2H3,(H2,24,27)(H,25,28)(H,26,29)/t13-/m0/s1.
What are the key properties of N-[5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide?
N-[5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide has a molecular weight of 441.94 g/mol, XLogP of 4.23, 6 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-oxopropan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 155549123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).