(4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C28H30N4O4S — CID 145226670

IUPAC(4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(Sc3ccc(NC(C)=O)cc3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIInChI=1S/C28H30N4O4S/c1-17-14-20-15-25(35-4)26(36-5)16-24(20)27(31-32(17)28(34)29-3)19-6-10-22(11-7-19)37-23-12-8-21(9-13-23)30-18(2)33/h6-13,15-17H,14H2,1-5H3,(H,29,34)(H,30,33)/t17-/m0/s1
InChIKeyGBCXWRKSHGOMCK-KRWDZBQOSA-N
MW518.64 g/mol
LogP5.15
Rot. Bonds6

About (4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

(4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 145226670) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is (4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID145226670
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name(4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(Sc3ccc(NC(C)=O)cc3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIInChI=1S/C28H30N4O4S/c1-17-14-20-15-25(35-4)26(36-5)16-24(20)27(31-32(17)28(34)29-3)19-6-10-22(11-7-19)37-23-12-8-21(9-13-23)30-18(2)33/h6-13,15-17H,14H2,1-5H3,(H,29,34)(H,30,33)/t17-/m0/s1
InChIKeyGBCXWRKSHGOMCK-KRWDZBQOSA-N
XLogP5.15
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86581348
4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066683
4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066603
7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582238
7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582704
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73293792
(4S)-1-(4-amino-3-methylphenyl)-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829051
1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582236
1-[4-(3-fluoro-5-methylphenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237305
7,8-dimethoxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73293607
1-[4-(cyclopropylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066630
7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73294171

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of (4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 145226670) is (4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for (4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for (4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(Sc3ccc(NC(C)=O)cc3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C.
What is the InChIKey of (4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is GBCXWRKSHGOMCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-17-14-20-15-25(35-4)26(36-5)16-24(20)27(31-32(17)28(34)29-3)19-6-10-22(11-7-19)37-23-12-8-21(9-13-23)30-18(2)33/h6-13,15-17H,14H2,1-5H3,(H,29,34)(H,30,33)/t17-/m0/s1.
What are the key properties of (4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
(4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 145226670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).