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

C21H26N2O4S2 — CID 41324513

IUPACethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2ccc(OC)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C21H26N2O4S2/c1-4-27-21(25)19-16-9-11-23(2)13-17(16)29-20(19)22-18(24)10-12-28-15-7-5-14(26-3)6-8-15/h5-8H,4,9-13H2,1-3H3,(H,22,24)
InChIKeyYEAMPPGZVDXNRA-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.04
Rot. Bonds8

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

ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 41324513) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID41324513
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC Nameethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2ccc(OC)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C21H26N2O4S2/c1-4-27-21(25)19-16-9-11-23(2)13-17(16)29-20(19)22-18(24)10-12-28-15-7-5-14(26-3)6-8-15/h5-8H,4,9-13H2,1-3H3,(H,22,24)
InChIKeyYEAMPPGZVDXNRA-UHFFFAOYSA-N
XLogP4.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44901146
ethyl 6-acetyl-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41325008
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41324926
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-O-ethyl 3-O-methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16811092
methyl 6-benzyl-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44994525
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41086719
ethyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806136
ethyl 6-methyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3712667
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41086852
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 8718623
ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41151553

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 41324513) is ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2ccc(OC)cc2)sc2c1CCN(C)C2.
What is the InChIKey of ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is YEAMPPGZVDXNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-4-27-21(25)19-16-9-11-23(2)13-17(16)29-20(19)22-18(24)10-12-28-15-7-5-14(26-3)6-8-15/h5-8H,4,9-13H2,1-3H3,(H,22,24).
What are the key properties of ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 41324513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).