methyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate

C21H16ClN3O6S — CID 22133153

IUPACmethyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2sc(Cl)cc2C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H16ClN3O6S/c1-31-21(28)14-7-5-13(6-8-14)18(26)24-20-16(10-17(22)32-20)19(27)23-11-12-3-2-4-15(9-12)25(29)30/h2-10H,11H2,1H3,(H,23,27)(H,24,26)
InChIKeyKNZWLBAMFKPTTR-UHFFFAOYSA-N
MW473.89 g/mol
LogP4.28
Rot. Bonds7

About methyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate

methyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate (PubChem CID 22133153) has the molecular formula C21H16ClN3O6S and a molecular weight of 473.89 g/mol. Its IUPAC name is methyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate
PubChem CID22133153
Molecular FormulaC21H16ClN3O6S
Molecular Weight473.89 g/mol
Exact Mass473.04
IUPAC Namemethyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2sc(Cl)cc2C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H16ClN3O6S/c1-31-21(28)14-7-5-13(6-8-14)18(26)24-20-16(10-17(22)32-20)19(27)23-11-12-3-2-4-15(9-12)25(29)30/h2-10H,11H2,1H3,(H,23,27)(H,24,26)
InChIKeyKNZWLBAMFKPTTR-UHFFFAOYSA-N
XLogP4.28
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate
CID 22133061
methyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17062815
methyl 4-[[3-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-ethylthiophen-2-yl]carbamoyl]benzoate
CID 22133090
6-chloro-N-[(3-nitrophenyl)methyl]pyridine-3-carboxamide
CID 24903449
2-iodo-N-[(3-nitrophenyl)methyl]benzamide
CID 47450330
3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 62726682
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate
CID 22133070
1,3-dinitrobenzene;methyl benzoate
CID 174443884
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
3-(methylamino)-N-[(3-nitrophenyl)methyl]pyridine-4-carboxamide
CID 105069816
5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide
CID 78948474
6-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 86852224

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate (CID 22133153) is methyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2sc(Cl)cc2C(=O)NCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate?
The InChIKey is KNZWLBAMFKPTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O6S/c1-31-21(28)14-7-5-13(6-8-14)18(26)24-20-16(10-17(22)32-20)19(27)23-11-12-3-2-4-15(9-12)25(29)30/h2-10H,11H2,1H3,(H,23,27)(H,24,26).
What are the key properties of methyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate?
methyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate has a molecular weight of 473.89 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 22133153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).