2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H24N2O3S — CID 3146655

IUPAC2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=CCNC(=O)c1c(NC(=O)c2ccc(OCC)cc2)sc2c1CCCC2
InChIInChI=1S/C21H24N2O3S/c1-3-13-22-20(25)18-16-7-5-6-8-17(16)27-21(18)23-19(24)14-9-11-15(12-10-14)26-4-2/h3,9-12H,1,4-8,13H2,2H3,(H,22,25)(H,23,24)
InChIKeyDCXCVBJCLLEYIA-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.19
Rot. Bonds7

About 2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3146655) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3146655
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=CCNC(=O)c1c(NC(=O)c2ccc(OCC)cc2)sc2c1CCCC2
InChIInChI=1S/C21H24N2O3S/c1-3-13-22-20(25)18-16-7-5-6-8-17(16)27-21(18)23-19(24)14-9-11-15(12-10-14)26-4-2/h3,9-12H,1,4-8,13H2,2H3,(H,22,25)(H,23,24)
InChIKeyDCXCVBJCLLEYIA-UHFFFAOYSA-N
XLogP4.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethoxybenzoyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146653
2-[(4-ethoxybenzoyl)amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475029
2-[(4-nitrobenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2131842
N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1268019
N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3779792
N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide
CID 2854375
N-(4-ethoxyphenyl)-2-(2-methylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1106417
2-[[2-(4-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966713
methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4948865
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18091095
2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5152603
N-methyl-2-[(4-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1157522

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3146655) is 2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=CCNC(=O)c1c(NC(=O)c2ccc(OCC)cc2)sc2c1CCCC2.
What is the InChIKey of 2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DCXCVBJCLLEYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-3-13-22-20(25)18-16-7-5-6-8-17(16)27-21(18)23-19(24)14-9-11-15(12-10-14)26-4-2/h3,9-12H,1,4-8,13H2,2H3,(H,22,25)(H,23,24).
What are the key properties of 2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3146655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).