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

C21H25N3O4S — CID 2193852

IUPACN-(2,4-dimethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC=CCNCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1OC)CCC2
InChIInChI=1S/C21H25N3O4S/c1-4-10-22-12-18(25)24-21-19(14-6-5-7-17(14)29-21)20(26)23-15-9-8-13(27-2)11-16(15)28-3/h4,8-9,11,22H,1,5-7,10,12H2,2-3H3,(H,23,26)(H,24,25)
InChIKeyNQDYHDZKSATJKD-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.22
Rot. Bonds9

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

N-(2,4-dimethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 2193852) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID2193852
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC=CCNCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1OC)CCC2
InChIInChI=1S/C21H25N3O4S/c1-4-10-22-12-18(25)24-21-19(14-6-5-7-17(14)29-21)20(26)23-15-9-8-13(27-2)11-16(15)28-3/h4,8-9,11,22H,1,5-7,10,12H2,2-3H3,(H,23,26)(H,24,25)
InChIKeyNQDYHDZKSATJKD-UHFFFAOYSA-N
XLogP3.22
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 2193852) is N-(2,4-dimethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is C=CCNCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1OC)CCC2.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is NQDYHDZKSATJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-4-10-22-12-18(25)24-21-19(14-6-5-7-17(14)29-21)20(26)23-15-9-8-13(27-2)11-16(15)28-3/h4,8-9,11,22H,1,5-7,10,12H2,2-3H3,(H,23,26)(H,24,25).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
N-(2,4-dimethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 2193852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).