(5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate

C23H30ClFN2O3S — CID 67357728

IUPAC(5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate
SMILESCOc1c(OC(=O)NCCC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)csc1Cl
InChIInChI=1S/C23H30ClFN2O3S/c1-27(2)20(17-8-10-18(25)11-9-17)16-6-4-15(5-7-16)12-13-26-23(28)30-19-14-31-22(24)21(19)29-3/h8-11,14-16,20H,4-7,12-13H2,1-3H3,(H,26,28)
InChIKeyFQEBZNWCHOOTJZ-UHFFFAOYSA-N
MW469.02 g/mol
LogP6.14
Rot. Bonds8

About (5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate

(5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate (PubChem CID 67357728) has the molecular formula C23H30ClFN2O3S and a molecular weight of 469.02 g/mol. Its IUPAC name is (5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate.

Molecular Properties

Compound Name(5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate
PubChem CID67357728
Molecular FormulaC23H30ClFN2O3S
Molecular Weight469.02 g/mol
Exact Mass468.16
IUPAC Name(5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate
SMILESCOc1c(OC(=O)NCCC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)csc1Cl
InChIInChI=1S/C23H30ClFN2O3S/c1-27(2)20(17-8-10-18(25)11-9-17)16-6-4-15(5-7-16)12-13-26-23(28)30-19-14-31-22(24)21(19)29-3/h8-11,14-16,20H,4-7,12-13H2,1-3H3,(H,26,28)
InChIKeyFQEBZNWCHOOTJZ-UHFFFAOYSA-N
XLogP6.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.02
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate?
The IUPAC name of (5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate (CID 67357728) is (5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate.
What is the SMILES notation for (5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate?
The canonical SMILES for (5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate is COc1c(OC(=O)NCCC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)csc1Cl.
What is the InChIKey of (5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate?
The InChIKey is FQEBZNWCHOOTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN2O3S/c1-27(2)20(17-8-10-18(25)11-9-17)16-6-4-15(5-7-16)12-13-26-23(28)30-19-14-31-22(24)21(19)29-3/h8-11,14-16,20H,4-7,12-13H2,1-3H3,(H,26,28).
What are the key properties of (5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate?
(5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate has a molecular weight of 469.02 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate is sourced from PubChem (CID 67357728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).