5-methoxy-3-phenylsulfanyl-1-benzothiophene-2-carboxamide

C16H13NO2S2 — CID 10615268

IUPAC5-methoxy-3-phenylsulfanyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2sc(C(N)=O)c(Sc3ccccc3)c2c1
InChIInChI=1S/C16H13NO2S2/c1-19-10-7-8-13-12(9-10)14(15(21-13)16(17)18)20-11-5-3-2-4-6-11/h2-9H,1H3,(H2,17,18)
InChIKeyIWPAWSGEZLEXMU-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.16
Rot. Bonds4

About 5-methoxy-3-phenylsulfanyl-1-benzothiophene-2-carboxamide

5-methoxy-3-phenylsulfanyl-1-benzothiophene-2-carboxamide (PubChem CID 10615268) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 5-methoxy-3-phenylsulfanyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-methoxy-3-phenylsulfanyl-1-benzothiophene-2-carboxamide
PubChem CID10615268
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name5-methoxy-3-phenylsulfanyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2sc(C(N)=O)c(Sc3ccccc3)c2c1
InChIInChI=1S/C16H13NO2S2/c1-19-10-7-8-13-12(9-10)14(15(21-13)16(17)18)20-11-5-3-2-4-6-11/h2-9H,1H3,(H2,17,18)
InChIKeyIWPAWSGEZLEXMU-UHFFFAOYSA-N
XLogP4.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-phenylsulfanyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-methoxy-3-phenylsulfanyl-1-benzothiophene-2-carboxamide (CID 10615268) is 5-methoxy-3-phenylsulfanyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-methoxy-3-phenylsulfanyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-methoxy-3-phenylsulfanyl-1-benzothiophene-2-carboxamide is COc1ccc2sc(C(N)=O)c(Sc3ccccc3)c2c1.
What is the InChIKey of 5-methoxy-3-phenylsulfanyl-1-benzothiophene-2-carboxamide?
The InChIKey is IWPAWSGEZLEXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S2/c1-19-10-7-8-13-12(9-10)14(15(21-13)16(17)18)20-11-5-3-2-4-6-11/h2-9H,1H3,(H2,17,18).
What are the key properties of 5-methoxy-3-phenylsulfanyl-1-benzothiophene-2-carboxamide?
5-methoxy-3-phenylsulfanyl-1-benzothiophene-2-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-phenylsulfanyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10615268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).