4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C15H13ClN2O2S — CID 65365287

IUPAC4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC1C(=O)Nc2ccccc2CN1C(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H13ClN2O2S/c1-9-14(19)17-11-5-3-2-4-10(11)8-18(9)15(20)12-6-7-13(16)21-12/h2-7,9H,8H2,1H3,(H,17,19)
InChIKeyUNHGCMZEIORJCK-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.38
Rot. Bonds1

About 4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 65365287) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID65365287
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC1C(=O)Nc2ccccc2CN1C(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H13ClN2O2S/c1-9-14(19)17-11-5-3-2-4-10(11)8-18(9)15(20)12-6-7-13(16)21-12/h2-7,9H,8H2,1H3,(H,17,19)
InChIKeyUNHGCMZEIORJCK-UHFFFAOYSA-N
XLogP3.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(1-methylpyrazole-4-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365842
3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365179
4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365938
4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 77066528
3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 80595640
3-methyl-4-(2-methylthiolane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 81453142
3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 115949461
3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365688
4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66061181
4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 166331649
4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 126824346
(3S)-N,N-dimethyl-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293110

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 65365287) is 4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC1C(=O)Nc2ccccc2CN1C(=O)c1ccc(Cl)s1.
What is the InChIKey of 4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is UNHGCMZEIORJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-9-14(19)17-11-5-3-2-4-10(11)8-18(9)15(20)12-6-7-13(16)21-12/h2-7,9H,8H2,1H3,(H,17,19).
What are the key properties of 4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 320.80 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 65365287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).