2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C25H29N3O2S — CID 3148511

IUPAC2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NCc2ccc(N(C)C)cc2)sc2c1CCC2
InChIInChI=1S/C25H29N3O2S/c1-4-30-21-10-6-5-9-20(21)27-24(29)23-19-8-7-11-22(19)31-25(23)26-16-17-12-14-18(15-13-17)28(2)3/h5-6,9-10,12-15,26H,4,7-8,11,16H2,1-3H3,(H,27,29)
InChIKeyLZNFAVDDQDCATD-UHFFFAOYSA-N
MW435.59 g/mol
LogP5.57
Rot. Bonds8

About 2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 3148511) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID3148511
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NCc2ccc(N(C)C)cc2)sc2c1CCC2
InChIInChI=1S/C25H29N3O2S/c1-4-30-21-10-6-5-9-20(21)27-24(29)23-19-8-7-11-22(19)31-25(23)26-16-17-12-14-18(15-13-17)28(2)3/h5-6,9-10,12-15,26H,4,7-8,11,16H2,1-3H3,(H,27,29)
InChIKeyLZNFAVDDQDCATD-UHFFFAOYSA-N
XLogP5.57
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_amino_H(2)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide
CID 17373012
N-(2-methoxyphenyl)-2-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3610849
N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3359908
2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 40773996
N-(2-ethoxyphenyl)-2-[(2-ethoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3784388
ethyl 2-[[2-(2-ethoxyanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9102202
N-(2-ethoxyphenyl)-2-[[2-(oxolan-2-ylmethylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2922810
N-(2-ethoxyphenyl)-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 45493458
ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-[(2-ethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3563204
ethyl N-[2-[[4-(dimethylamino)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521555
6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5075356
ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-(pyridin-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3338076

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 3148511) is 2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CCOc1ccccc1NC(=O)c1c(NCc2ccc(N(C)C)cc2)sc2c1CCC2.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is LZNFAVDDQDCATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-4-30-21-10-6-5-9-20(21)27-24(29)23-19-8-7-11-22(19)31-25(23)26-16-17-12-14-18(15-13-17)28(2)3/h5-6,9-10,12-15,26H,4,7-8,11,16H2,1-3H3,(H,27,29).
What are the key properties of 2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3148511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).