dimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C18H16ClN3O7S — CID 41017949

IUPACdimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CCN(C(=O)OC)C2
InChIInChI=1S/C18H16ClN3O7S/c1-28-17(24)14-10-5-6-21(18(25)29-2)8-13(10)30-16(14)20-15(23)11-7-9(19)3-4-12(11)22(26)27/h3-4,7H,5-6,8H2,1-2H3,(H,20,23)
InChIKeyXWPCECCMTGJSQQ-UHFFFAOYSA-N
MW453.86 g/mol
LogP3.47
Rot. Bonds4

About dimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

dimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 41017949) has the molecular formula C18H16ClN3O7S and a molecular weight of 453.86 g/mol. Its IUPAC name is dimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID41017949
Molecular FormulaC18H16ClN3O7S
Molecular Weight453.86 g/mol
Exact Mass453.04
IUPAC Namedimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CCN(C(=O)OC)C2
InChIInChI=1S/C18H16ClN3O7S/c1-28-17(24)14-10-5-6-21(18(25)29-2)8-13(10)30-16(14)20-15(23)11-7-9(19)3-4-12(11)22(26)27/h3-4,7H,5-6,8H2,1-2H3,(H,20,23)
InChIKeyXWPCECCMTGJSQQ-UHFFFAOYSA-N
XLogP3.47
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.86
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

dimethyl 2-[(2,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017932
diethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4148164
dimethyl 2-[(2,4-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 7588766
methyl 3-carbamoyl-2-[(2-chloro-5-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018133
diethyl 2-[(2,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4646422
dimethyl 2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017916
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1001464
methyl 3-cyano-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7589099
propyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232195
methyl 6-acetyl-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4190113
diethyl 2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4144845
dimethyl 2-[(2-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017965

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of dimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 41017949) is dimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for dimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is COC(=O)c1c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CCN(C(=O)OC)C2.
What is the InChIKey of dimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is XWPCECCMTGJSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O7S/c1-28-17(24)14-10-5-6-21(18(25)29-2)8-13(10)30-16(14)20-15(23)11-7-9(19)3-4-12(11)22(26)27/h3-4,7H,5-6,8H2,1-2H3,(H,20,23).
What are the key properties of dimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
dimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 453.86 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 41017949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).