N-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide

C20H14ClN3O2S — CID 11596380

IUPACN-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide
SMILESO=C(NC1N=C(c2ccccc2)c2ccc(Cl)cc2NC1=O)c1cccs1
InChIInChI=1S/C20H14ClN3O2S/c21-13-8-9-14-15(11-13)22-20(26)18(24-19(25)16-7-4-10-27-16)23-17(14)12-5-2-1-3-6-12/h1-11,18H,(H,22,26)(H,24,25)
InChIKeyQNBKVYXUQQBQCY-UHFFFAOYSA-N
MW395.87 g/mol
LogP3.95
Rot. Bonds3

About N-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide

N-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide (PubChem CID 11596380) has the molecular formula C20H14ClN3O2S and a molecular weight of 395.87 g/mol. Its IUPAC name is N-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide
PubChem CID11596380
Molecular FormulaC20H14ClN3O2S
Molecular Weight395.87 g/mol
Exact Mass395.05
IUPAC NameN-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide
SMILESO=C(NC1N=C(c2ccccc2)c2ccc(Cl)cc2NC1=O)c1cccs1
InChIInChI=1S/C20H14ClN3O2S/c21-13-8-9-14-15(11-13)22-20(26)18(24-19(25)16-7-4-10-27-16)23-17(14)12-5-2-1-3-6-12/h1-11,18H,(H,22,26)(H,24,25)
InChIKeyQNBKVYXUQQBQCY-UHFFFAOYSA-N
XLogP3.95
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide?
The IUPAC name of N-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide (CID 11596380) is N-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide is O=C(NC1N=C(c2ccccc2)c2ccc(Cl)cc2NC1=O)c1cccs1.
What is the InChIKey of N-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide?
The InChIKey is QNBKVYXUQQBQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S/c21-13-8-9-14-15(11-13)22-20(26)18(24-19(25)16-7-4-10-27-16)23-17(14)12-5-2-1-3-6-12/h1-11,18H,(H,22,26)(H,24,25).
What are the key properties of N-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide?
N-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide has a molecular weight of 395.87 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 11596380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).