ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C24H27N3O5S2 — CID 4172861

IUPACethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NCc3cccs3)c2C(=O)Nc2cc(OC)ccc2OC)C1
InChIInChI=1S/C24H27N3O5S2/c1-4-32-24(29)27-10-9-17-20(14-27)34-23(25-13-16-6-5-11-33-16)21(17)22(28)26-18-12-15(30-2)7-8-19(18)31-3/h5-8,11-12,25H,4,9-10,13-14H2,1-3H3,(H,26,28)
InChIKeyAMJVZGUDTBQFLQ-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.21
Rot. Bonds8

About ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4172861) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID4172861
Molecular FormulaC24H27N3O5S2
Molecular Weight501.63 g/mol
Exact Mass501.14
IUPAC Nameethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NCc3cccs3)c2C(=O)Nc2cc(OC)ccc2OC)C1
InChIInChI=1S/C24H27N3O5S2/c1-4-32-24(29)27-10-9-17-20(14-27)34-23(25-13-16-6-5-11-33-16)21(17)22(28)26-18-12-15(30-2)7-8-19(18)31-3/h5-8,11-12,25H,4,9-10,13-14H2,1-3H3,(H,26,28)
InChIKeyAMJVZGUDTBQFLQ-UHFFFAOYSA-N
XLogP5.21
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_H(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4172861) is ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NCc3cccs3)c2C(=O)Nc2cc(OC)ccc2OC)C1.
What is the InChIKey of ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is AMJVZGUDTBQFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-4-32-24(29)27-10-9-17-20(14-27)34-23(25-13-16-6-5-11-33-16)21(17)22(28)26-18-12-15(30-2)7-8-19(18)31-3/h5-8,11-12,25H,4,9-10,13-14H2,1-3H3,(H,26,28).
What are the key properties of ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4172861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).