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

C23H24ClN3O4S2 — CID 3359542

IUPACethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NCc3cccs3)c2C(=O)Nc2cc(Cl)ccc2OC)C1
InChIInChI=1S/C23H24ClN3O4S2/c1-3-31-23(29)27-9-8-16-19(13-27)33-22(25-12-15-5-4-10-32-15)20(16)21(28)26-17-11-14(24)6-7-18(17)30-2/h4-7,10-11,25H,3,8-9,12-13H2,1-2H3,(H,26,28)
InChIKeyIQITULHKQXNDBH-UHFFFAOYSA-N
MW506.05 g/mol
LogP5.85
Rot. Bonds7

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

ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 3359542) has the molecular formula C23H24ClN3O4S2 and a molecular weight of 506.05 g/mol. Its IUPAC name is ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID3359542
Molecular FormulaC23H24ClN3O4S2
Molecular Weight506.05 g/mol
Exact Mass505.09
IUPAC Nameethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NCc3cccs3)c2C(=O)Nc2cc(Cl)ccc2OC)C1
InChIInChI=1S/C23H24ClN3O4S2/c1-3-31-23(29)27-9-8-16-19(13-27)33-22(25-12-15-5-4-10-32-15)20(16)21(28)26-17-11-14(24)6-7-18(17)30-2/h4-7,10-11,25H,3,8-9,12-13H2,1-2H3,(H,26,28)
InChIKeyIQITULHKQXNDBH-UHFFFAOYSA-N
XLogP5.85
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 3359542) is ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-[(5-chloro-2-methoxyphenyl)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(Cl)ccc2OC)C1.
What is the InChIKey of ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is IQITULHKQXNDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S2/c1-3-31-23(29)27-9-8-16-19(13-27)33-22(25-12-15-5-4-10-32-15)20(16)21(28)26-17-11-14(24)6-7-18(17)30-2/h4-7,10-11,25H,3,8-9,12-13H2,1-2H3,(H,26,28).
What are the key properties of ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 506.05 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 3359542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).