N-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide

C33H32N4O4S — CID 24878323

IUPACN-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCCc1ccc(CC2N=C(c3ccc(NC(=O)Cc4cccs4)cc3)c3ccc([N+](=O)[O-])cc3N(C)C2=O)cc1CC
InChIInChI=1S/C33H32N4O4S/c1-4-22-9-8-21(17-23(22)5-2)18-29-33(39)36(3)30-19-26(37(40)41)14-15-28(30)32(35-29)24-10-12-25(13-11-24)34-31(38)20-27-7-6-16-42-27/h6-17,19,29H,4-5,18,20H2,1-3H3,(H,34,38)
InChIKeyKOFSHATUJNQJKE-UHFFFAOYSA-N
MW580.71 g/mol
LogP6.39
Rot. Bonds9

About N-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide

N-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 24878323) has the molecular formula C33H32N4O4S and a molecular weight of 580.71 g/mol. Its IUPAC name is N-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID24878323
Molecular FormulaC33H32N4O4S
Molecular Weight580.71 g/mol
Exact Mass580.21
IUPAC NameN-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCCc1ccc(CC2N=C(c3ccc(NC(=O)Cc4cccs4)cc3)c3ccc([N+](=O)[O-])cc3N(C)C2=O)cc1CC
InChIInChI=1S/C33H32N4O4S/c1-4-22-9-8-21(17-23(22)5-2)18-29-33(39)36(3)30-19-26(37(40)41)14-15-28(30)32(35-29)24-10-12-25(13-11-24)34-31(38)20-27-7-6-16-42-27/h6-17,19,29H,4-5,18,20H2,1-3H3,(H,34,38)
InChIKeyKOFSHATUJNQJKE-UHFFFAOYSA-N
XLogP6.39
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide
CID 24878324
N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide
CID 24877755
3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one
CID 158830761
4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide
CID 171487053
N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18085329
2-[bis(thiophen-2-ylmethyl)amino]-N-(4-nitrophenyl)acetamide
CID 8800986
7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one
CID 145475789
1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3046728
4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid
CID 54456369
7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 66741483
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate
CID 7799100
N-(3-ethyl-2H-indazol-5-yl)-2-thiophen-2-ylacetamide
CID 123966768

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide (CID 24878323) is N-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide is CCc1ccc(CC2N=C(c3ccc(NC(=O)Cc4cccs4)cc3)c3ccc([N+](=O)[O-])cc3N(C)C2=O)cc1CC.
What is the InChIKey of N-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is KOFSHATUJNQJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O4S/c1-4-22-9-8-21(17-23(22)5-2)18-29-33(39)36(3)30-19-26(37(40)41)14-15-28(30)32(35-29)24-10-12-25(13-11-24)34-31(38)20-27-7-6-16-42-27/h6-17,19,29H,4-5,18,20H2,1-3H3,(H,34,38).
What are the key properties of N-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide?
N-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 580.71 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3,4-diethylphenyl)methyl]-1-methyl-8-nitro-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 24878323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).