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

C18H21Cl2NO3S — CID 4579453

IUPACethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2C(C=C(Cl)Cl)C2(C)C)sc2c1CCC2
InChIInChI=1S/C18H21Cl2NO3S/c1-4-24-17(23)13-9-6-5-7-11(9)25-16(13)21-15(22)14-10(8-12(19)20)18(14,2)3/h8,10,14H,4-7H2,1-3H3,(H,21,22)
InChIKeyKEDNMVBVJDGFFR-UHFFFAOYSA-N
MW402.34 g/mol
LogP4.94
Rot. Bonds5

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

ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4579453) has the molecular formula C18H21Cl2NO3S and a molecular weight of 402.34 g/mol. Its IUPAC name is ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4579453
Molecular FormulaC18H21Cl2NO3S
Molecular Weight402.34 g/mol
Exact Mass401.06
IUPAC Nameethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2C(C=C(Cl)Cl)C2(C)C)sc2c1CCC2
InChIInChI=1S/C18H21Cl2NO3S/c1-4-24-17(23)13-9-6-5-7-11(9)25-16(13)21-15(22)14-10(8-12(19)20)18(14,2)3/h8,10,14H,4-7H2,1-3H3,(H,21,22)
InChIKeyKEDNMVBVJDGFFR-UHFFFAOYSA-N
XLogP4.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1103430
methyl 2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1101677
2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1328574
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
ethyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5061210
2-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270363
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[[(2R)-pyrrolidine-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 104901069
6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4748089

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4579453) is ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2C(C=C(Cl)Cl)C2(C)C)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is KEDNMVBVJDGFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO3S/c1-4-24-17(23)13-9-6-5-7-11(9)25-16(13)21-15(22)14-10(8-12(19)20)18(14,2)3/h8,10,14H,4-7H2,1-3H3,(H,21,22).
What are the key properties of ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 402.34 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4579453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).