2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H26N2O3S — CID 6386278

IUPAC2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCC1CCc2c(sc(NC(=O)/C=C/c3ccc(OC)cc3)c2C(N)=O)C1
InChIInChI=1S/C22H26N2O3S/c1-3-4-15-7-11-17-18(13-15)28-22(20(17)21(23)26)24-19(25)12-8-14-5-9-16(27-2)10-6-14/h5-6,8-10,12,15H,3-4,7,11,13H2,1-2H3,(H2,23,26)(H,24,25)/b12-8+
InChIKeyCDBPFDQDQMOIFP-XYOKQWHBSA-N
MW398.53 g/mol
LogP4.41
Rot. Bonds7

About 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6386278) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6386278
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCC1CCc2c(sc(NC(=O)/C=C/c3ccc(OC)cc3)c2C(N)=O)C1
InChIInChI=1S/C22H26N2O3S/c1-3-4-15-7-11-17-18(13-15)28-22(20(17)21(23)26)24-19(25)12-8-14-5-9-16(27-2)10-6-14/h5-6,8-10,12,15H,3-4,7,11,13H2,1-2H3,(H2,23,26)(H,24,25)/b12-8+
InChIKeyCDBPFDQDQMOIFP-XYOKQWHBSA-N
XLogP4.41
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5161605
(6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1008017
2-[(4-methoxybenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3611910
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4556860
(Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 2164332
6-ethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4182990
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1219786
(6R)-2-[(2,4-dimethoxybenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40579559
2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6002479
2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4069766
2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5097970
methyl 6-ethyl-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5096996

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6386278) is 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCC1CCc2c(sc(NC(=O)/C=C/c3ccc(OC)cc3)c2C(N)=O)C1.
What is the InChIKey of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CDBPFDQDQMOIFP-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-3-4-15-7-11-17-18(13-15)28-22(20(17)21(23)26)24-19(25)12-8-14-5-9-16(27-2)10-6-14/h5-6,8-10,12,15H,3-4,7,11,13H2,1-2H3,(H2,23,26)(H,24,25)/b12-8+.
What are the key properties of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6386278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).