4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C19H17N3O3S2 — CID 2814933

IUPAC4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C19H17N3O3S2/c1-13-12-18(23)21-14-6-2-3-8-16(14)22(13)27(24,25)19-10-9-17(26-19)15-7-4-5-11-20-15/h2-11,13H,12H2,1H3,(H,21,23)
InChIKeyYKKCMYZBAQNCAQ-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.74
Rot. Bonds3

About 4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 2814933) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID2814933
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C19H17N3O3S2/c1-13-12-18(23)21-14-6-2-3-8-16(14)22(13)27(24,25)19-10-9-17(26-19)15-7-4-5-11-20-15/h2-11,13H,12H2,1H3,(H,21,23)
InChIKeyYKKCMYZBAQNCAQ-UHFFFAOYSA-N
XLogP3.74
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 2814933) is 4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(-c2ccccn2)s1.
What is the InChIKey of 4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is YKKCMYZBAQNCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-13-12-18(23)21-14-6-2-3-8-16(14)22(13)27(24,25)19-10-9-17(26-19)15-7-4-5-11-20-15/h2-11,13H,12H2,1H3,(H,21,23).
What are the key properties of 4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 399.50 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 2814933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).