ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C25H25NO4S — CID 4956341

IUPACethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(OCCc3ccccc3)cc2)sc2c1CCC2
InChIInChI=1S/C25H25NO4S/c1-2-29-25(28)22-20-9-6-10-21(20)31-24(22)26-23(27)18-11-13-19(14-12-18)30-16-15-17-7-4-3-5-8-17/h3-5,7-8,11-14H,2,6,9-10,15-16H2,1H3,(H,26,27)
InChIKeyOIVLLWJKVKWOIV-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.29
Rot. Bonds8

About ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4956341) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4956341
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Nameethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(OCCc3ccccc3)cc2)sc2c1CCC2
InChIInChI=1S/C25H25NO4S/c1-2-29-25(28)22-20-9-6-10-21(20)31-24(22)26-23(27)18-11-13-19(14-12-18)30-16-15-17-7-4-3-5-8-17/h3-5,7-8,11-14H,2,6,9-10,15-16H2,1H3,(H,26,27)
InChIKeyOIVLLWJKVKWOIV-UHFFFAOYSA-N
XLogP5.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4956866
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17134627
ethyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17353743
methyl 2-[[3-(2-phenylethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17134312
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16833602
ethyl 6-benzyl-2-[(4-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4132520
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4956341) is ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(OCCc3ccccc3)cc2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is OIVLLWJKVKWOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-2-29-25(28)22-20-9-6-10-21(20)31-24(22)26-23(27)18-11-13-19(14-12-18)30-16-15-17-7-4-3-5-8-17/h3-5,7-8,11-14H,2,6,9-10,15-16H2,1H3,(H,26,27).
What are the key properties of ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4956341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).