4-hydroxy-3-methylsulfanyl-N-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C22H35NO4S3 — CID 158324434

IUPAC4-hydroxy-3-methylsulfanyl-N-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESCSc1sc(C(=O)NCCC2CCC(CS(=O)(=O)C(C)C)CC2)c2c1C(O)CCC2
InChIInChI=1S/C22H35NO4S3/c1-14(2)30(26,27)13-16-9-7-15(8-10-16)11-12-23-21(25)20-17-5-4-6-18(24)19(17)22(28-3)29-20/h14-16,18,24H,4-13H2,1-3H3,(H,23,25)
InChIKeyPHROMUXKSYCHCY-UHFFFAOYSA-N
MW473.73 g/mol
LogP4.59
Rot. Bonds8

About 4-hydroxy-3-methylsulfanyl-N-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

4-hydroxy-3-methylsulfanyl-N-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 158324434) has the molecular formula C22H35NO4S3 and a molecular weight of 473.73 g/mol. Its IUPAC name is 4-hydroxy-3-methylsulfanyl-N-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-3-methylsulfanyl-N-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID158324434
Molecular FormulaC22H35NO4S3
Molecular Weight473.73 g/mol
Exact Mass473.17
IUPAC Name4-hydroxy-3-methylsulfanyl-N-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESCSc1sc(C(=O)NCCC2CCC(CS(=O)(=O)C(C)C)CC2)c2c1C(O)CCC2
InChIInChI=1S/C22H35NO4S3/c1-14(2)30(26,27)13-16-9-7-15(8-10-16)11-12-23-21(25)20-17-5-4-6-18(24)19(17)22(28-3)29-20/h14-16,18,24H,4-13H2,1-3H3,(H,23,25)
InChIKeyPHROMUXKSYCHCY-UHFFFAOYSA-N
XLogP4.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.73
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylsulfanyl-N-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of 4-hydroxy-3-methylsulfanyl-N-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 158324434) is 4-hydroxy-3-methylsulfanyl-N-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for 4-hydroxy-3-methylsulfanyl-N-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for 4-hydroxy-3-methylsulfanyl-N-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is CSc1sc(C(=O)NCCC2CCC(CS(=O)(=O)C(C)C)CC2)c2c1C(O)CCC2.
What is the InChIKey of 4-hydroxy-3-methylsulfanyl-N-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is PHROMUXKSYCHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4S3/c1-14(2)30(26,27)13-16-9-7-15(8-10-16)11-12-23-21(25)20-17-5-4-6-18(24)19(17)22(28-3)29-20/h14-16,18,24H,4-13H2,1-3H3,(H,23,25).
What are the key properties of 4-hydroxy-3-methylsulfanyl-N-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
4-hydroxy-3-methylsulfanyl-N-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 473.73 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylsulfanyl-N-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 158324434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).