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

C20H22ClN3O4S2 — CID 16833059

IUPACethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)CCSc3ccc(Cl)cc3)c2C(N)=O)C1
InChIInChI=1S/C20H22ClN3O4S2/c1-2-28-20(27)24-9-7-14-15(11-24)30-19(17(14)18(22)26)23-16(25)8-10-29-13-5-3-12(21)4-6-13/h3-6H,2,7-11H2,1H3,(H2,22,26)(H,23,25)
InChIKeyWRPOFNHYHHGCAA-UHFFFAOYSA-N
MW468.00 g/mol
LogP4.14
Rot. Bonds7

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

ethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 16833059) has the molecular formula C20H22ClN3O4S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is ethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID16833059
Molecular FormulaC20H22ClN3O4S2
Molecular Weight468.00 g/mol
Exact Mass467.07
IUPAC Nameethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)CCSc3ccc(Cl)cc3)c2C(N)=O)C1
InChIInChI=1S/C20H22ClN3O4S2/c1-2-28-20(27)24-9-7-14-15(11-24)30-19(17(14)18(22)26)23-16(25)8-10-29-13-5-3-12(21)4-6-13/h3-6H,2,7-11H2,1H3,(H2,22,26)(H,23,25)
InChIKeyWRPOFNHYHHGCAA-UHFFFAOYSA-N
XLogP4.14
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-O-ethyl 6-O-methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018072
6-benzyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16833053
ethyl 3-carbamoyl-2-[(3,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3540276
(6S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545714
(6R)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545709
ethyl 6-acetyl-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41325008
2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 7545376
2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 7545569
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41086852
diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
dimethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017974
diethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41139472

Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 16833059) is ethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)CCSc3ccc(Cl)cc3)c2C(N)=O)C1.
What is the InChIKey of ethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is WRPOFNHYHHGCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S2/c1-2-28-20(27)24-9-7-14-15(11-24)30-19(17(14)18(22)26)23-16(25)8-10-29-13-5-3-12(21)4-6-13/h3-6H,2,7-11H2,1H3,(H2,22,26)(H,23,25).
What are the key properties of ethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 468.00 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 16833059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).