4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide

C21H23ClN2O4S — CID 55631917

IUPAC4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)NCCNC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H23ClN2O4S/c1-14-2-10-19(29-14)18(26)9-7-17(25)8-11-20(27)23-12-13-24-21(28)15-3-5-16(22)6-4-15/h2-6,10H,7-9,11-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyKVLHXFOXCDFOIK-UHFFFAOYSA-N
MW434.95 g/mol
LogP3.57
Rot. Bonds11

About 4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide

4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide (PubChem CID 55631917) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is 4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide
PubChem CID55631917
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)NCCNC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H23ClN2O4S/c1-14-2-10-19(29-14)18(26)9-7-17(25)8-11-20(27)23-12-13-24-21(28)15-3-5-16(22)6-4-15/h2-6,10H,7-9,11-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyKVLHXFOXCDFOIK-UHFFFAOYSA-N
XLogP3.57
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18116165
4-chloro-N-[2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]benzamide
CID 134039930
4-(5-methylthiophen-2-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 31146992
N-(3-chloro-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 39889391
4-chloro-N-[2-[4-(methylamino)butanoylamino]ethyl]benzamide;hydrochloride
CID 119703400
N-[4-methyl-3-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]phenyl]benzamide
CID 60517612
2-[(4-chlorobenzoyl)amino]ethylcarbamic acid
CID 19741762
N-[2-(4-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18107464
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 26373754
N-(2-chlorophenyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 39754436
N-[2-(4-chlorophenyl)sulfanylethyl]-4-(5-chlorothiophen-2-yl)-4-oxobutanamide
CID 55408934
2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108540671

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide (CID 55631917) is 4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide is Cc1ccc(C(=O)CCC(=O)CCC(=O)NCCNC(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide?
The InChIKey is KVLHXFOXCDFOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-14-2-10-19(29-14)18(26)9-7-17(25)8-11-20(27)23-12-13-24-21(28)15-3-5-16(22)6-4-15/h2-6,10H,7-9,11-13H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide?
4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide has a molecular weight of 434.95 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide is sourced from PubChem (CID 55631917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).