methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

C23H29ClN2O5S — CID 121023676

IUPACmethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCCN1CCc2c(sc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)c2C(=O)OC)C1.Cl
InChIInChI=1S/C23H28N2O5S.ClH/c1-5-11-25-12-10-16-19(14-25)31-22(21(16)23(27)30-4)24-20(26)9-7-15-6-8-17(28-2)18(13-15)29-3;/h6-9,13H,5,10-12,14H2,1-4H3,(H,24,26);1H/b9-7+;
InChIKeyUVILEENYQXMPPH-BXTVWIJMSA-N
MW481.01 g/mol
LogP4.39
Rot. Bonds8

About methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 121023676) has the molecular formula C23H29ClN2O5S and a molecular weight of 481.01 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
PubChem CID121023676
Molecular FormulaC23H29ClN2O5S
Molecular Weight481.01 g/mol
Exact Mass480.15
IUPAC Namemethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCCN1CCc2c(sc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)c2C(=O)OC)C1.Cl
InChIInChI=1S/C23H28N2O5S.ClH/c1-5-11-25-12-10-16-19(14-25)31-22(21(16)23(27)30-4)24-20(26)9-7-15-6-8-17(28-2)18(13-15)29-3;/h6-9,13H,5,10-12,14H2,1-4H3,(H,24,26);1H/b9-7+;
InChIKeyUVILEENYQXMPPH-BXTVWIJMSA-N
XLogP4.39
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.01
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43950400
methyl 6-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950104
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1183653
methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43949978
methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4154998
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4226937
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950083
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2254711
propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3649259
methyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19172164
methyl 2-[(3-ethylsulfanylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44988278
ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3442024

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 121023676) is methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCCN1CCc2c(sc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)c2C(=O)OC)C1.Cl.
What is the InChIKey of methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The InChIKey is UVILEENYQXMPPH-BXTVWIJMSA-N. The full InChI is InChI=1S/C23H28N2O5S.ClH/c1-5-11-25-12-10-16-19(14-25)31-22(21(16)23(27)30-4)24-20(26)9-7-15-6-8-17(28-2)18(13-15)29-3;/h6-9,13H,5,10-12,14H2,1-4H3,(H,24,26);1H/b9-7+;.
What are the key properties of methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 481.01 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 121023676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).