N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide

C21H19ClN4OS — CID 59714336

IUPACN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide
SMILESCN1C(=O)C(NC(=S)N2CC=CC2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C21H19ClN4OS/c1-25-17-10-9-15(22)13-16(17)18(14-7-3-2-4-8-14)23-19(20(25)27)24-21(28)26-11-5-6-12-26/h2-10,13,19H,11-12H2,1H3,(H,24,28)
InChIKeyDGOWYUHZHKCTAS-UHFFFAOYSA-N
MW410.93 g/mol
LogP3.23
Rot. Bonds2

About N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide

N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide (PubChem CID 59714336) has the molecular formula C21H19ClN4OS and a molecular weight of 410.93 g/mol. Its IUPAC name is N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide.

Molecular Properties

Compound NameN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide
PubChem CID59714336
Molecular FormulaC21H19ClN4OS
Molecular Weight410.93 g/mol
Exact Mass410.10
IUPAC NameN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide
SMILESCN1C(=O)C(NC(=S)N2CC=CC2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C21H19ClN4OS/c1-25-17-10-9-15(22)13-16(17)18(14-7-3-2-4-8-14)23-19(20(25)27)24-21(28)26-11-5-6-12-26/h2-10,13,19H,11-12H2,1H3,(H,24,28)
InChIKeyDGOWYUHZHKCTAS-UHFFFAOYSA-N
XLogP3.23
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide?
The IUPAC name of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide (CID 59714336) is N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide.
What is the SMILES notation for N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide?
The canonical SMILES for N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide is CN1C(=O)C(NC(=S)N2CC=CC2)N=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide?
The InChIKey is DGOWYUHZHKCTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c1-25-17-10-9-15(22)13-16(17)18(14-7-3-2-4-8-14)23-19(20(25)27)24-21(28)26-11-5-6-12-26/h2-10,13,19H,11-12H2,1H3,(H,24,28).
What are the key properties of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide?
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide has a molecular weight of 410.93 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide is sourced from PubChem (CID 59714336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).