N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide

C19H20N2O2S — CID 57392239

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)c1
InChIInChI=1S/C19H20N2O2S/c1-23-14-6-4-5-13(11-14)9-10-18(22)21-19-16(12-20)15-7-2-3-8-17(15)24-19/h4-6,11H,2-3,7-10H2,1H3,(H,21,22)
InChIKeyMOABVINOKVQLKZ-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.08
Rot. Bonds5

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide (PubChem CID 57392239) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide
PubChem CID57392239
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)c1
InChIInChI=1S/C19H20N2O2S/c1-23-14-6-4-5-13(11-14)9-10-18(22)21-19-16(12-20)15-7-2-3-8-17(15)24-19/h4-6,11H,2-3,7-10H2,1H3,(H,21,22)
InChIKeyMOABVINOKVQLKZ-UHFFFAOYSA-N
XLogP4.08
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide (CID 57392239) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide is COc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)c1.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide?
The InChIKey is MOABVINOKVQLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-23-14-6-4-5-13(11-14)9-10-18(22)21-19-16(12-20)15-7-2-3-8-17(15)24-19/h4-6,11H,2-3,7-10H2,1H3,(H,21,22).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide has a molecular weight of 340.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 57392239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).