N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C21H25N3O3S — CID 3779792

IUPACN-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC=CCNCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OCC)cc1)CCC2
InChIInChI=1S/C21H25N3O3S/c1-3-12-22-13-18(25)24-21-19(16-6-5-7-17(16)28-21)20(26)23-14-8-10-15(11-9-14)27-4-2/h3,8-11,22H,1,4-7,12-13H2,2H3,(H,23,26)(H,24,25)
InChIKeySFRSCMOUTHONPU-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.60
Rot. Bonds9

About N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 3779792) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID3779792
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC=CCNCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OCC)cc1)CCC2
InChIInChI=1S/C21H25N3O3S/c1-3-12-22-13-18(25)24-21-19(16-6-5-7-17(16)28-21)20(26)23-14-8-10-15(11-9-14)27-4-2/h3,8-11,22H,1,4-7,12-13H2,2H3,(H,23,26)(H,24,25)
InChIKeySFRSCMOUTHONPU-UHFFFAOYSA-N
XLogP3.60
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-ethoxyphenyl)-2-(2-methylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1106417
2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5152603
2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146655
N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide
CID 2854375
N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1268019
2-[(4-ethoxybenzoyl)amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475029
N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4689868
ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate
CID 2297523
5-[[3-[(4-methylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377368
ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3635177
4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047362
ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(5-methylfuran-2-yl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4524783

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 3779792) is N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is C=CCNCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OCC)cc1)CCC2.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is SFRSCMOUTHONPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-3-12-22-13-18(25)24-21-19(16-6-5-7-17(16)28-21)20(26)23-14-8-10-15(11-9-14)27-4-2/h3,8-11,22H,1,4-7,12-13H2,2H3,(H,23,26)(H,24,25).
What are the key properties of N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3779792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).