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

C23H36N2O3S2 — CID 143504615

IUPACethane;N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methylsulfanylethane
SMILESCC.CCSC.O=C(NC1(C(=O)NCCO)CCCCC1)c1cc2ccccc2s1
InChIInChI=1S/C18H22N2O3S.C3H8S.C2H6/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;1-2/h2-3,6-7,12,21H,1,4-5,8-11H2,(H,19,23)(H,20,22);3H2,1-2H3;1-2H3
InChIKeyWSYFAHRSGCBACP-UHFFFAOYSA-N
MW452.69 g/mol
LogP4.84
Rot. Bonds6

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

ethane;N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methylsulfanylethane (PubChem CID 143504615) has the molecular formula C23H36N2O3S2 and a molecular weight of 452.69 g/mol. Its IUPAC name is ethane;N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methylsulfanylethane.

Molecular Properties

Compound Nameethane;N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methylsulfanylethane
PubChem CID143504615
Molecular FormulaC23H36N2O3S2
Molecular Weight452.69 g/mol
Exact Mass452.22
IUPAC Nameethane;N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methylsulfanylethane
SMILESCC.CCSC.O=C(NC1(C(=O)NCCO)CCCCC1)c1cc2ccccc2s1
InChIInChI=1S/C18H22N2O3S.C3H8S.C2H6/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;1-2/h2-3,6-7,12,21H,1,4-5,8-11H2,(H,19,23)(H,20,22);3H2,1-2H3;1-2H3
InChIKeyWSYFAHRSGCBACP-UHFFFAOYSA-N
XLogP4.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.69
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methylsulfanylethane?
The IUPAC name of ethane;N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methylsulfanylethane (CID 143504615) is ethane;N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methylsulfanylethane.
What is the SMILES notation for ethane;N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methylsulfanylethane?
The canonical SMILES for ethane;N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methylsulfanylethane is CC.CCSC.O=C(NC1(C(=O)NCCO)CCCCC1)c1cc2ccccc2s1.
What is the InChIKey of ethane;N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methylsulfanylethane?
The InChIKey is WSYFAHRSGCBACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S.C3H8S.C2H6/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;1-2/h2-3,6-7,12,21H,1,4-5,8-11H2,(H,19,23)(H,20,22);3H2,1-2H3;1-2H3.
What are the key properties of ethane;N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methylsulfanylethane?
ethane;N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methylsulfanylethane has a molecular weight of 452.69 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methylsulfanylethane is sourced from PubChem (CID 143504615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).