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

C26H26ClN3O5S — CID 991386

IUPACethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(4-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(C)cc3)c2C(=O)Nc2cc(Cl)ccc2OC)C1
InChIInChI=1S/C26H26ClN3O5S/c1-4-35-26(33)30-12-11-18-21(14-30)36-25(29-23(31)16-7-5-15(2)6-8-16)22(18)24(32)28-19-13-17(27)9-10-20(19)34-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyULPNAEFLGPXUIW-UHFFFAOYSA-N
MW528.03 g/mol
LogP5.74
Rot. Bonds6

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

ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(4-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 991386) has the molecular formula C26H26ClN3O5S and a molecular weight of 528.03 g/mol. Its IUPAC name is ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(4-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(4-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID991386
Molecular FormulaC26H26ClN3O5S
Molecular Weight528.03 g/mol
Exact Mass527.13
IUPAC Nameethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(4-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(C)cc3)c2C(=O)Nc2cc(Cl)ccc2OC)C1
InChIInChI=1S/C26H26ClN3O5S/c1-4-35-26(33)30-12-11-18-21(14-30)36-25(29-23(31)16-7-5-15(2)6-8-16)22(18)24(32)28-19-13-17(27)9-10-20(19)34-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyULPNAEFLGPXUIW-UHFFFAOYSA-N
XLogP5.74
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(3-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 991368
6-O-ethyl 3-O-methyl 2-[(4-acetylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4641772
diethyl 2-[(2,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4646422
6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41044410
diethyl 2-[(3,4-diethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993334
ethyl 3-carbamoyl-2-[(3,4-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4607028
ethyl 3-carbamoyl-2-[(3,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3540276
diethyl 2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4144845
diethyl 2-[(2,4-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5188509
diethyl 2-[(4-ethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4609280
3-O-ethyl 6-O-methyl 2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018046

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(4-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(4-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 991386) is ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(4-methylbenzoyl)amino]-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-[(4-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(4-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(C)cc3)c2C(=O)Nc2cc(Cl)ccc2OC)C1.
What is the InChIKey of ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(4-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is ULPNAEFLGPXUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5S/c1-4-35-26(33)30-12-11-18-21(14-30)36-25(29-23(31)16-7-5-15(2)6-8-16)22(18)24(32)28-19-13-17(27)9-10-20(19)34-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(4-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(4-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 528.03 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(4-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 991386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).