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

C20H21NO3S — CID 2862437

IUPACethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC2c2ccccc2)sc2c1CCC2
InChIInChI=1S/C20H21NO3S/c1-2-24-20(23)17-13-9-6-10-16(13)25-19(17)21-18(22)15-11-14(15)12-7-4-3-5-8-12/h3-5,7-8,14-15H,2,6,9-11H2,1H3,(H,21,22)
InChIKeyMJNKUZGRAWRLHS-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.16
Rot. Bonds5

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

ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2862437) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2862437
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Nameethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC2c2ccccc2)sc2c1CCC2
InChIInChI=1S/C20H21NO3S/c1-2-24-20(23)17-13-9-6-10-16(13)25-19(17)21-18(22)15-11-14(15)12-7-4-3-5-8-12/h3-5,7-8,14-15H,2,6,9-11H2,1H3,(H,21,22)
InChIKeyMJNKUZGRAWRLHS-UHFFFAOYSA-N
XLogP4.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1272849
ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate
CID 40737756
methyl 2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 2930863
2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 713215
2-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270363
(1R,6S)-6-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40737804
propyl 6-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3956370
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8901317
6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4748089
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11905544

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2862437) is ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CC2c2ccccc2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is MJNKUZGRAWRLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-2-24-20(23)17-13-9-6-10-16(13)25-19(17)21-18(22)15-11-14(15)12-7-4-3-5-8-12/h3-5,7-8,14-15H,2,6,9-11H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2862437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).