methyl 3-carbamoyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C17H16N4O6S — CID 16823443

IUPACmethyl 3-carbamoyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C(N)=O)C1
InChIInChI=1S/C17H16N4O6S/c1-27-17(24)20-6-5-11-12(8-20)28-16(13(11)14(18)22)19-15(23)9-3-2-4-10(7-9)21(25)26/h2-4,7H,5-6,8H2,1H3,(H2,18,22)(H,19,23)
InChIKeyPKKCIPDHSCHDEP-UHFFFAOYSA-N
MW404.40 g/mol
LogP2.13
Rot. Bonds4

About methyl 3-carbamoyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 3-carbamoyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 16823443) has the molecular formula C17H16N4O6S and a molecular weight of 404.40 g/mol. Its IUPAC name is methyl 3-carbamoyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-carbamoyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID16823443
Molecular FormulaC17H16N4O6S
Molecular Weight404.40 g/mol
Exact Mass404.08
IUPAC Namemethyl 3-carbamoyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C(N)=O)C1
InChIInChI=1S/C17H16N4O6S/c1-27-17(24)20-6-5-11-12(8-20)28-16(13(11)14(18)22)19-15(23)9-3-2-4-10(7-9)21(25)26/h2-4,7H,5-6,8H2,1H3,(H2,18,22)(H,19,23)
InChIKeyPKKCIPDHSCHDEP-UHFFFAOYSA-N
XLogP2.13
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-carbamoyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-carbamoyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 16823443) is methyl 3-carbamoyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-carbamoyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-carbamoyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C(N)=O)C1.
What is the InChIKey of methyl 3-carbamoyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is PKKCIPDHSCHDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O6S/c1-27-17(24)20-6-5-11-12(8-20)28-16(13(11)14(18)22)19-15(23)9-3-2-4-10(7-9)21(25)26/h2-4,7H,5-6,8H2,1H3,(H2,18,22)(H,19,23).
What are the key properties of methyl 3-carbamoyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
methyl 3-carbamoyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 404.40 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbamoyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 16823443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).