propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C24H29NO5S — CID 3649259

IUPACpropyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C=Cc2ccc(OC)c(OC)c2)sc2c1CCCCC2
InChIInChI=1S/C24H29NO5S/c1-4-14-30-24(27)22-17-8-6-5-7-9-20(17)31-23(22)25-21(26)13-11-16-10-12-18(28-2)19(15-16)29-3/h10-13,15H,4-9,14H2,1-3H3,(H,25,26)
InChIKeyPOYLCIUQLLQJIM-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.25
Rot. Bonds8

About propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 3649259) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID3649259
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Namepropyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C=Cc2ccc(OC)c(OC)c2)sc2c1CCCCC2
InChIInChI=1S/C24H29NO5S/c1-4-14-30-24(27)22-17-8-6-5-7-9-20(17)31-23(22)25-21(26)13-11-16-10-12-18(28-2)19(15-16)29-3/h10-13,15H,4-9,14H2,1-3H3,(H,25,26)
InChIKeyPOYLCIUQLLQJIM-UHFFFAOYSA-N
XLogP5.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
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

ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3442024
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2254711
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4226937
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1183653
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-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2791153
propyl 2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4626289
ethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4692191
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220585
ethyl 2-[3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4171040
propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3660007
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

Frequently Asked Questions

What is the IUPAC name of propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 3649259) is propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)C=Cc2ccc(OC)c(OC)c2)sc2c1CCCCC2.
What is the InChIKey of propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is POYLCIUQLLQJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-4-14-30-24(27)22-17-8-6-5-7-9-20(17)31-23(22)25-21(26)13-11-16-10-12-18(28-2)19(15-16)29-3/h10-13,15H,4-9,14H2,1-3H3,(H,25,26).
What are the key properties of propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3649259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).