2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H18N2O2S — CID 690904

IUPAC2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1
InChIInChI=1S/C17H18N2O2S/c1-10-5-4-6-11(9-10)16(21)19-17-14(15(18)20)12-7-2-3-8-13(12)22-17/h4-6,9H,2-3,7-8H2,1H3,(H2,18,20)(H,19,21)
InChIKeyLXLCGFMIVAOCIO-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.29
Rot. Bonds3

About 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 690904) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID690904
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1
InChIInChI=1S/C17H18N2O2S/c1-10-5-4-6-11(9-10)16(21)19-17-14(15(18)20)12-7-2-3-8-13(12)22-17/h4-6,9H,2-3,7-8H2,1H3,(H2,18,20)(H,19,21)
InChIKeyLXLCGFMIVAOCIO-UHFFFAOYSA-N
XLogP3.29
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 690904) is 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1.
What is the InChIKey of 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LXLCGFMIVAOCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-10-5-4-6-11(9-10)16(21)19-17-14(15(18)20)12-7-2-3-8-13(12)22-17/h4-6,9H,2-3,7-8H2,1H3,(H2,18,20)(H,19,21).
What are the key properties of 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 690904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).