N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane

C22H34N2O3S2 — CID 143504790

IUPACN-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane
SMILESC.CCSC.O=C(NC1(C(=O)NCCO)CCCCC1)c1cc2ccccc2s1
InChIInChI=1S/C18H22N2O3S.C3H8S.CH4/c21-11-10-19-17(23)18(8-4-1-5-9-18)20-16(22)15-12-13-6-2-3-7-14(13)24-15;1-3-4-2;/h2-3,6-7,12,21H,1,4-5,8-11H2,(H,19,23)(H,20,22);3H2,1-2H3;1H4
InChIKeyCCQIEGDWUMBFFG-UHFFFAOYSA-N
MW438.66 g/mol
LogP4.45
Rot. Bonds6

About N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane

N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane (PubChem CID 143504790) has the molecular formula C22H34N2O3S2 and a molecular weight of 438.66 g/mol. Its IUPAC name is N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane.

Molecular Properties

Compound NameN-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane
PubChem CID143504790
Molecular FormulaC22H34N2O3S2
Molecular Weight438.66 g/mol
Exact Mass438.20
IUPAC NameN-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane
SMILESC.CCSC.O=C(NC1(C(=O)NCCO)CCCCC1)c1cc2ccccc2s1
InChIInChI=1S/C18H22N2O3S.C3H8S.CH4/c21-11-10-19-17(23)18(8-4-1-5-9-18)20-16(22)15-12-13-6-2-3-7-14(13)24-15;1-3-4-2;/h2-3,6-7,12,21H,1,4-5,8-11H2,(H,19,23)(H,20,22);3H2,1-2H3;1H4
InChIKeyCCQIEGDWUMBFFG-UHFFFAOYSA-N
XLogP4.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane?
The IUPAC name of N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane (CID 143504790) is N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane.
What is the SMILES notation for N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane?
The canonical SMILES for N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane is C.CCSC.O=C(NC1(C(=O)NCCO)CCCCC1)c1cc2ccccc2s1.
What is the InChIKey of N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane?
The InChIKey is CCQIEGDWUMBFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S.C3H8S.CH4/c21-11-10-19-17(23)18(8-4-1-5-9-18)20-16(22)15-12-13-6-2-3-7-14(13)24-15;1-3-4-2;/h2-3,6-7,12,21H,1,4-5,8-11H2,(H,19,23)(H,20,22);3H2,1-2H3;1H4.
What are the key properties of N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane?
N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane has a molecular weight of 438.66 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane is sourced from PubChem (CID 143504790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).