7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C19H21ClN2O2S — CID 23877732

IUPAC7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCC(CC)C(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1cccs1
InChIInChI=1S/C19H21ClN2O2S/c1-3-12(4-2)19(24)22-11-17(23)21-15-8-7-13(20)10-14(15)18(22)16-6-5-9-25-16/h5-10,12,18H,3-4,11H2,1-2H3,(H,21,23)
InChIKeyJVNJKKRYCKCADS-UHFFFAOYSA-N
MW376.91 g/mol
LogP4.71
Rot. Bonds4

About 7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 23877732) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID23877732
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCC(CC)C(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1cccs1
InChIInChI=1S/C19H21ClN2O2S/c1-3-12(4-2)19(24)22-11-17(23)21-15-8-7-13(20)10-14(15)18(22)16-6-5-9-25-16/h5-10,12,18H,3-4,11H2,1-2H3,(H,21,23)
InChIKeyJVNJKKRYCKCADS-UHFFFAOYSA-N
XLogP4.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23823234
4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 43949921
7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23875495
4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23851456
7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23988546
(5S)-7-chloro-5-phenyl-4-[(2S)-2-phenylbutanoyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159840
(5R)-7-chloro-5-phenyl-4-(thiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990448
(5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050320
7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23908558
7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23933576
4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23996789
7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23828565

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 23877732) is 7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCC(CC)C(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1cccs1.
What is the InChIKey of 7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is JVNJKKRYCKCADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-3-12(4-2)19(24)22-11-17(23)21-15-8-7-13(20)10-14(15)18(22)16-6-5-9-25-16/h5-10,12,18H,3-4,11H2,1-2H3,(H,21,23).
What are the key properties of 7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 376.91 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23877732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).