N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide

C19H18N2O3S — CID 2787471

IUPACN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3cc4ccccc4o3)c2C(N)=O)C1
InChIInChI=1S/C19H18N2O3S/c1-10-6-7-12-15(8-10)25-19(16(12)17(20)22)21-18(23)14-9-11-4-2-3-5-13(11)24-14/h2-5,9-10H,6-8H2,1H3,(H2,20,22)(H,21,23)
InChIKeyFDSXNCPMTPAHOM-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.97
Rot. Bonds3

About N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide

N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide (PubChem CID 2787471) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide
PubChem CID2787471
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3cc4ccccc4o3)c2C(N)=O)C1
InChIInChI=1S/C19H18N2O3S/c1-10-6-7-12-15(8-10)25-19(16(12)17(20)22)21-18(23)14-9-11-4-2-3-5-13(11)24-14/h2-5,9-10H,6-8H2,1H3,(H2,20,22)(H,21,23)
InChIKeyFDSXNCPMTPAHOM-UHFFFAOYSA-N
XLogP3.97
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide (CID 2787471) is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide is CC1CCc2c(sc(NC(=O)c3cc4ccccc4o3)c2C(N)=O)C1.
What is the InChIKey of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide?
The InChIKey is FDSXNCPMTPAHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-10-6-7-12-15(8-10)25-19(16(12)17(20)22)21-18(23)14-9-11-4-2-3-5-13(11)24-14/h2-5,9-10H,6-8H2,1H3,(H2,20,22)(H,21,23).
What are the key properties of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide?
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2787471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).