5-phenylmethoxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide

C19H19NO2S2 — CID 10713360

IUPAC5-phenylmethoxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide
SMILESCC(C)Sc1c(C(N)=O)sc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C19H19NO2S2/c1-12(2)23-17-15-10-14(22-11-13-6-4-3-5-7-13)8-9-16(15)24-18(17)19(20)21/h3-10,12H,11H2,1-2H3,(H2,20,21)
InChIKeyULUVPKPMHIUGIJ-UHFFFAOYSA-N
MW357.50 g/mol
LogP5.08
Rot. Bonds6

About 5-phenylmethoxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide

5-phenylmethoxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide (PubChem CID 10713360) has the molecular formula C19H19NO2S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 5-phenylmethoxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-phenylmethoxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide
PubChem CID10713360
Molecular FormulaC19H19NO2S2
Molecular Weight357.50 g/mol
Exact Mass357.09
IUPAC Name5-phenylmethoxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide
SMILESCC(C)Sc1c(C(N)=O)sc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C19H19NO2S2/c1-12(2)23-17-15-10-14(22-11-13-6-4-3-5-7-13)8-9-16(15)24-18(17)19(20)21/h3-10,12H,11H2,1-2H3,(H2,20,21)
InChIKeyULUVPKPMHIUGIJ-UHFFFAOYSA-N
XLogP5.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenylmethoxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-phenylmethoxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide (CID 10713360) is 5-phenylmethoxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-phenylmethoxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-phenylmethoxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide is CC(C)Sc1c(C(N)=O)sc2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 5-phenylmethoxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide?
The InChIKey is ULUVPKPMHIUGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S2/c1-12(2)23-17-15-10-14(22-11-13-6-4-3-5-7-13)8-9-16(15)24-18(17)19(20)21/h3-10,12H,11H2,1-2H3,(H2,20,21).
What are the key properties of 5-phenylmethoxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide?
5-phenylmethoxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylmethoxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10713360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).