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

C19H20N2O3S — CID 3461726

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1
InChIInChI=1S/C19H20N2O3S/c1-11-4-5-15-16(10-20)19(25-17(15)6-11)21-18(22)12-7-13(23-2)9-14(8-12)24-3/h7-9,11H,4-6H2,1-3H3,(H,21,22)
InChIKeyFYRSKQJHINYFFU-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.01
Rot. Bonds4

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

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide (PubChem CID 3461726) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide
PubChem CID3461726
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1
InChIInChI=1S/C19H20N2O3S/c1-11-4-5-15-16(10-20)19(25-17(15)6-11)21-18(22)12-7-13(23-2)9-14(8-12)24-3/h7-9,11H,4-6H2,1-3H3,(H,21,22)
InChIKeyFYRSKQJHINYFFU-UHFFFAOYSA-N
XLogP4.01
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969406
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969405
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dinitrobenzamide
CID 3490326
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4,5-triethoxybenzamide
CID 2791766
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methoxynaphthalene-2-carboxamide
CID 7321141
propan-2-yl (6S)-2-[(3,5-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1221238
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethoxybenzamide
CID 2989095
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
CID 7266954
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 2948123
5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide
CID 3958355
3-chloro-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 960928
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide (CID 3461726) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide?
The InChIKey is FYRSKQJHINYFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-11-4-5-15-16(10-20)19(25-17(15)6-11)21-18(22)12-7-13(23-2)9-14(8-12)24-3/h7-9,11H,4-6H2,1-3H3,(H,21,22).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide has a molecular weight of 356.45 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide is sourced from PubChem (CID 3461726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).