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

C21H17ClN2O3S — CID 23875495

IUPAC7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)COc2ccccc2)C(c2cccs2)c2cc(Cl)ccc2N1
InChIInChI=1S/C21H17ClN2O3S/c22-14-8-9-17-16(11-14)21(18-7-4-10-28-18)24(12-19(25)23-17)20(26)13-27-15-5-2-1-3-6-15/h1-11,21H,12-13H2,(H,23,25)
InChIKeyHEJDJXWROKZCRC-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.35
Rot. Bonds4

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

7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 23875495) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID23875495
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)COc2ccccc2)C(c2cccs2)c2cc(Cl)ccc2N1
InChIInChI=1S/C21H17ClN2O3S/c22-14-8-9-17-16(11-14)21(18-7-4-10-28-18)24(12-19(25)23-17)20(26)13-27-15-5-2-1-3-6-15/h1-11,21H,12-13H2,(H,23,25)
InChIKeyHEJDJXWROKZCRC-UHFFFAOYSA-N
XLogP4.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-chloro-4-(2-phenoxyacetyl)-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
(5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159898
7-chloro-5-(4-fluorophenyl)-4-(2-phenoxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4059018
4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 43949921
7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23877732
4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23851456
7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23828565
(5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160084
(5R)-7-chloro-5-phenyl-4-(thiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990448
7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23988546
(5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159656
7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23933576

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 23875495) is 7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)COc2ccccc2)C(c2cccs2)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is HEJDJXWROKZCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c22-14-8-9-17-16(11-14)21(18-7-4-10-28-18)24(12-19(25)23-17)20(26)13-27-15-5-2-1-3-6-15/h1-11,21H,12-13H2,(H,23,25).
What are the key properties of 7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 412.90 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23875495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).