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

C17H17ClN2O3S — CID 1226611

IUPACethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCC2
InChIInChI=1S/C17H17ClN2O3S/c1-2-23-16(21)14-12-7-4-8-13(12)24-15(14)20-17(22)19-11-6-3-5-10(18)9-11/h3,5-6,9H,2,4,7-8H2,1H3,(H2,19,20,22)
InChIKeyBZEDYGNXPWJPBZ-UHFFFAOYSA-N
MW364.85 g/mol
LogP4.71
Rot. Bonds4

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

ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1226611) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1226611
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Nameethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCC2
InChIInChI=1S/C17H17ClN2O3S/c1-2-23-16(21)14-12-7-4-8-13(12)24-15(14)20-17(22)19-11-6-3-5-10(18)9-11/h3,5-6,9H,2,4,7-8H2,1H3,(H2,19,20,22)
InChIKeyBZEDYGNXPWJPBZ-UHFFFAOYSA-N
XLogP4.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 2816643
ethyl 2-[[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoylamino]-4-methylphenyl]carbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3923310
ethyl 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4087523
2-[(3-methylphenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3962171
ethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910463
ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4153697
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049875
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4626633
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19171025

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1226611) is ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is BZEDYGNXPWJPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-2-23-16(21)14-12-7-4-8-13(12)24-15(14)20-17(22)19-11-6-3-5-10(18)9-11/h3,5-6,9H,2,4,7-8H2,1H3,(H2,19,20,22).
What are the key properties of ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 364.85 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1226611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).