methyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate

C20H22ClNO3S — CID 170388708

IUPACmethyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2sccc2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClNO3S/c1-25-20(24)14-4-8-17(9-5-14)22-19(23)18-15(10-11-26-18)12-13-2-6-16(21)7-3-13/h2-3,6-7,10-11,14,17H,4-5,8-9,12H2,1H3,(H,22,23)
InChIKeyBPKVMTHOUWPQCC-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.45
Rot. Bonds5

About methyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate

methyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 170388708) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is methyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID170388708
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Namemethyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2sccc2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClNO3S/c1-25-20(24)14-4-8-17(9-5-14)22-19(23)18-15(10-11-26-18)12-13-2-6-16(21)7-3-13/h2-3,6-7,10-11,14,17H,4-5,8-9,12H2,1H3,(H,22,23)
InChIKeyBPKVMTHOUWPQCC-UHFFFAOYSA-N
XLogP4.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate (CID 170388708) is methyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2sccc2Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is BPKVMTHOUWPQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-25-20(24)14-4-8-17(9-5-14)22-19(23)18-15(10-11-26-18)12-13-2-6-16(21)7-3-13/h2-3,6-7,10-11,14,17H,4-5,8-9,12H2,1H3,(H,22,23).
What are the key properties of methyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 391.92 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 170388708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).