ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H29NO5S — CID 3442024

IUPACethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOc1ccc(C=CC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1OC
InChIInChI=1S/C24H29NO5S/c1-4-14-30-18-12-10-16(15-19(18)28-3)11-13-21(26)25-23-22(24(27)29-5-2)17-8-6-7-9-20(17)31-23/h10-13,15H,4-9,14H2,1-3H3,(H,25,26)
InChIKeyHIOJNPGNDBCLAJ-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.25
Rot. Bonds9

About ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3442024) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3442024
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Nameethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOc1ccc(C=CC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1OC
InChIInChI=1S/C24H29NO5S/c1-4-14-30-18-12-10-16(15-19(18)28-3)11-13-21(26)25-23-22(24(27)29-5-2)17-8-6-7-9-20(17)31-23/h10-13,15H,4-9,14H2,1-3H3,(H,25,26)
InChIKeyHIOJNPGNDBCLAJ-UHFFFAOYSA-N
XLogP5.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4226937
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
ethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2791153
methyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19172164
ethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4692191
ethyl 2-[3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4171040
diethyl 5-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6271718
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1183653
ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4198194
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3562803
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3442024) is ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOc1ccc(C=CC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1OC.
What is the InChIKey of ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HIOJNPGNDBCLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-4-14-30-18-12-10-16(15-19(18)28-3)11-13-21(26)25-23-22(24(27)29-5-2)17-8-6-7-9-20(17)31-23/h10-13,15H,4-9,14H2,1-3H3,(H,25,26).
What are the key properties of ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3442024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).