2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid

C18H19ClN2O4S — CID 23799051

IUPAC2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc(NC(=O)c2cccs2)cc1Cl)C(=O)O
InChIInChI=1S/C18H19ClN2O4S/c1-10(2)8-14(18(24)25)21-16(22)12-6-5-11(9-13(12)19)20-17(23)15-4-3-7-26-15/h3-7,9-10,14H,8H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyNVBJQOKHQPBYNC-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.88
Rot. Bonds7

About 2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid

2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid (PubChem CID 23799051) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid
PubChem CID23799051
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc(NC(=O)c2cccs2)cc1Cl)C(=O)O
InChIInChI=1S/C18H19ClN2O4S/c1-10(2)8-14(18(24)25)21-16(22)12-6-5-11(9-13(12)19)20-17(23)15-4-3-7-26-15/h3-7,9-10,14H,8H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyNVBJQOKHQPBYNC-UHFFFAOYSA-N
XLogP3.88
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
2-[[2-chloro-4-(furan-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid
CID 23851190
(2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid
CID 119361057
4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
(2S)-4-methyl-2-[[2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 119361200
N-[2-chloro-5-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 55666154
(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594
N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 2280085
(2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid
CID 119361616
N-(3-chloro-4-methoxyphenyl)thiophene-2-carboxamide
CID 878235
N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 46521328
2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate
CID 56694659

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid (CID 23799051) is 2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)c1ccc(NC(=O)c2cccs2)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is NVBJQOKHQPBYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-10(2)8-14(18(24)25)21-16(22)12-6-5-11(9-13(12)19)20-17(23)15-4-3-7-26-15/h3-7,9-10,14H,8H2,1-2H3,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid?
2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 394.88 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23799051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).