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

C14H11ClN2O2S — CID 80641973

IUPAC4-(3-chlorothiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2sccc2Cl)Cc2ccccc2N1
InChIInChI=1S/C14H11ClN2O2S/c15-10-5-6-20-13(10)14(19)17-7-9-3-1-2-4-11(9)16-12(18)8-17/h1-6H,7-8H2,(H,16,18)
InChIKeyKTOMOJNUFPUWRK-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.00
Rot. Bonds1

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

4-(3-chlorothiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 80641973) has the molecular formula C14H11ClN2O2S and a molecular weight of 306.77 g/mol. Its IUPAC name is 4-(3-chlorothiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3-chlorothiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID80641973
Molecular FormulaC14H11ClN2O2S
Molecular Weight306.77 g/mol
Exact Mass306.02
IUPAC Name4-(3-chlorothiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2sccc2Cl)Cc2ccccc2N1
InChIInChI=1S/C14H11ClN2O2S/c15-10-5-6-20-13(10)14(19)17-7-9-3-1-2-4-11(9)16-12(18)8-17/h1-6H,7-8H2,(H,16,18)
InChIKeyKTOMOJNUFPUWRK-UHFFFAOYSA-N
XLogP3.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorothiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(3-chlorothiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 80641973) is 4-(3-chlorothiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(3-chlorothiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(3-chlorothiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2sccc2Cl)Cc2ccccc2N1.
What is the InChIKey of 4-(3-chlorothiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is KTOMOJNUFPUWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S/c15-10-5-6-20-13(10)14(19)17-7-9-3-1-2-4-11(9)16-12(18)8-17/h1-6H,7-8H2,(H,16,18).
What are the key properties of 4-(3-chlorothiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(3-chlorothiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 306.77 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorothiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 80641973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).