2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate

C78H73Cl2N6O16P3S — CID 158804864

IUPAC2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
SMILESC.COC(=O)c1ccc(NC(=O)CCCC[C@H]2SCC3NC(=O)NC32)cc1P(c1ccccc1)c1ccccc1.COC(=O)c1ccc([N+](=O)[O-])cc1Cl.COC(=O)c1ccc([N+](=O)[O-])cc1P(c1ccccc1)c1ccccc1.O=C(O)c1ccc([N+](=O)[O-])cc1Cl.c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/C30H32N3O4PS.C20H16NO4P.C12H11P.C8H6ClNO4.C7H4ClNO4.CH4/c1-37-29(35)23-17-16-20(18-25(23)38(21-10-4-2-5-11-21)22-12-6-3-7-13-22)31-27(34)15-9-8-14-26-28-24(19-39-26)32-30(36)33-28;1-25-20(22)18-13-12-15(21(23)24)14-19(18)26(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;8-6-3-4(9(12)13)1-2-5(6)7(10)11;/h2-7,10-13,16-18,24,26,28H,8-9,14-15,19H2,1H3,(H,31,34)(H2,32,33,36);2-14H,1H3;1-10,13H;2-4H,1H3;1-3H,(H,10,11);1H4/t24?,26-,28?;;;;;/m1...../s1
InChIKeyITYGYGNFDRNIAV-NEKKAAQVSA-N
MW1546.36 g/mol
LogP13.97
Rot. Bonds21

About 2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate

2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate (PubChem CID 158804864) has the molecular formula C78H73Cl2N6O16P3S and a molecular weight of 1546.36 g/mol. Its IUPAC name is 2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate.

Molecular Properties

Compound Name2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
PubChem CID158804864
Molecular FormulaC78H73Cl2N6O16P3S
Molecular Weight1546.36 g/mol
Exact Mass1544.34
IUPAC Name2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
SMILESC.COC(=O)c1ccc(NC(=O)CCCC[C@H]2SCC3NC(=O)NC32)cc1P(c1ccccc1)c1ccccc1.COC(=O)c1ccc([N+](=O)[O-])cc1Cl.COC(=O)c1ccc([N+](=O)[O-])cc1P(c1ccccc1)c1ccccc1.O=C(O)c1ccc([N+](=O)[O-])cc1Cl.c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/C30H32N3O4PS.C20H16NO4P.C12H11P.C8H6ClNO4.C7H4ClNO4.CH4/c1-37-29(35)23-17-16-20(18-25(23)38(21-10-4-2-5-11-21)22-12-6-3-7-13-22)31-27(34)15-9-8-14-26-28-24(19-39-26)32-30(36)33-28;1-25-20(22)18-13-12-15(21(23)24)14-19(18)26(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;8-6-3-4(9(12)13)1-2-5(6)7(10)11;/h2-7,10-13,16-18,24,26,28H,8-9,14-15,19H2,1H3,(H,31,34)(H2,32,33,36);2-14H,1H3;1-10,13H;2-4H,1H3;1-3H,(H,10,11);1H4/t24?,26-,28?;;;;;/m1...../s1
InChIKeyITYGYGNFDRNIAV-NEKKAAQVSA-N
XLogP13.97
TPSA315.85 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001546.36
LogP ≤ 513.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 59064646
N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 101099607
ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 52905088
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-propan-2-ylphenyl)pentanamide
CID 34362200
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-aminophenyl)pentanamide
CID 139783405
N-(3H-benzimidazol-5-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 163088844
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1H-indol-5-yl)pentanamide
CID 124505750
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
CID 35388303
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 95397007
2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]benzoic acid
CID 175907968
N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4639687
[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid
CID 139025555

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate?
The IUPAC name of 2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate (CID 158804864) is 2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate.
What is the SMILES notation for 2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate?
The canonical SMILES for 2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate is C.COC(=O)c1ccc(NC(=O)CCCC[C@H]2SCC3NC(=O)NC32)cc1P(c1ccccc1)c1ccccc1.COC(=O)c1ccc([N+](=O)[O-])cc1Cl.COC(=O)c1ccc([N+](=O)[O-])cc1P(c1ccccc1)c1ccccc1.O=C(O)c1ccc([N+](=O)[O-])cc1Cl.c1ccc(Pc2ccccc2)cc1.
What is the InChIKey of 2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate?
The InChIKey is ITYGYGNFDRNIAV-NEKKAAQVSA-N. The full InChI is InChI=1S/C30H32N3O4PS.C20H16NO4P.C12H11P.C8H6ClNO4.C7H4ClNO4.CH4/c1-37-29(35)23-17-16-20(18-25(23)38(21-10-4-2-5-11-21)22-12-6-3-7-13-22)31-27(34)15-9-8-14-26-28-24(19-39-26)32-30(36)33-28;1-25-20(22)18-13-12-15(21(23)24)14-19(18)26(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;8-6-3-4(9(12)13)1-2-5(6)7(10)11;/h2-7,10-13,16-18,24,26,28H,8-9,14-15,19H2,1H3,(H,31,34)(H2,32,33,36);2-14H,1H3;1-10,13H;2-4H,1H3;1-3H,(H,10,11);1H4/t24?,26-,28?;;;;;/m1...../s1.
What are the key properties of 2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate?
2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate has a molecular weight of 1546.36 g/mol, XLogP of 13.97, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitrobenzoic acid;diphenylphosphane;methane;methyl 2-chloro-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-nitrobenzoate;methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate is sourced from PubChem (CID 158804864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).