2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide

C14H19ClN2O3S — CID 86976250

IUPAC2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)CCC(=O)c1ccc(Cl)s1)C(N)=O
InChIInChI=1S/C14H19ClN2O3S/c1-3-8(2)13(14(16)20)17-12(19)7-4-9(18)10-5-6-11(15)21-10/h5-6,8,13H,3-4,7H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeyZTQUTMWJMCUBEW-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.38
Rot. Bonds8

About 2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide

2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide (PubChem CID 86976250) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide
PubChem CID86976250
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)CCC(=O)c1ccc(Cl)s1)C(N)=O
InChIInChI=1S/C14H19ClN2O3S/c1-3-8(2)13(14(16)20)17-12(19)7-4-9(18)10-5-6-11(15)21-10/h5-6,8,13H,3-4,7H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeyZTQUTMWJMCUBEW-UHFFFAOYSA-N
XLogP2.38
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide?
The IUPAC name of 2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide (CID 86976250) is 2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide.
What is the SMILES notation for 2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide?
The canonical SMILES for 2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide is CCC(C)C(NC(=O)CCC(=O)c1ccc(Cl)s1)C(N)=O.
What is the InChIKey of 2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide?
The InChIKey is ZTQUTMWJMCUBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-3-8(2)13(14(16)20)17-12(19)7-4-9(18)10-5-6-11(15)21-10/h5-6,8,13H,3-4,7H2,1-2H3,(H2,16,20)(H,17,19).
What are the key properties of 2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide?
2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide has a molecular weight of 330.84 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 86976250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).