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

C16H15ClN2O3S — CID 4623081

IUPACmethyl 2-[(4-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCC2
InChIInChI=1S/C16H15ClN2O3S/c1-22-15(20)13-11-3-2-4-12(11)23-14(13)19-16(21)18-10-7-5-9(17)6-8-10/h5-8H,2-4H2,1H3,(H2,18,19,21)
InChIKeyRYNGFPZKROYVBZ-UHFFFAOYSA-N
MW350.83 g/mol
LogP4.32
Rot. Bonds3

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

methyl 2-[(4-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4623081) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4623081
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Namemethyl 2-[(4-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCC2
InChIInChI=1S/C16H15ClN2O3S/c1-22-15(20)13-11-3-2-4-12(11)23-14(13)19-16(21)18-10-7-5-9(17)6-8-10/h5-8H,2-4H2,1H3,(H2,18,19,21)
InChIKeyRYNGFPZKROYVBZ-UHFFFAOYSA-N
XLogP4.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4623081) is methyl 2-[(4-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCC2.
What is the InChIKey of methyl 2-[(4-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is RYNGFPZKROYVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-22-15(20)13-11-3-2-4-12(11)23-14(13)19-16(21)18-10-7-5-9(17)6-8-10/h5-8H,2-4H2,1H3,(H2,18,19,21).
What are the key properties of methyl 2-[(4-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[(4-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 350.83 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4623081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).