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

C20H22N2O3S — CID 5211683

IUPACN-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide
SMILESCCC1CCc2c(sc(NC(=O)c3c(OC)cccc3OC)c2C#N)C1
InChIInChI=1S/C20H22N2O3S/c1-4-12-8-9-13-14(11-21)20(26-17(13)10-12)22-19(23)18-15(24-2)6-5-7-16(18)25-3/h5-7,12H,4,8-10H2,1-3H3,(H,22,23)
InChIKeyMAIWFPINVAXDJW-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.40
Rot. Bonds5

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

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide (PubChem CID 5211683) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide
PubChem CID5211683
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC NameN-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide
SMILESCCC1CCc2c(sc(NC(=O)c3c(OC)cccc3OC)c2C#N)C1
InChIInChI=1S/C20H22N2O3S/c1-4-12-8-9-13-14(11-21)20(26-17(13)10-12)22-19(23)18-15(24-2)6-5-7-16(18)25-3/h5-7,12H,4,8-10H2,1-3H3,(H,22,23)
InChIKeyMAIWFPINVAXDJW-UHFFFAOYSA-N
XLogP4.40
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4-dimethoxybenzamide
CID 4161377
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide
CID 3276760
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 40584733
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 22199525
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 7026922
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4591116
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 40584723
2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4189295
ethyl 3-cyano-2-[(2,6-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4062915
N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
CID 7027145
(E)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 6297972
N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 66944066

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide?
The IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide (CID 5211683) is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide.
What is the SMILES notation for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide?
The canonical SMILES for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide is CCC1CCc2c(sc(NC(=O)c3c(OC)cccc3OC)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide?
The InChIKey is MAIWFPINVAXDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-4-12-8-9-13-14(11-21)20(26-17(13)10-12)22-19(23)18-15(24-2)6-5-7-16(18)25-3/h5-7,12H,4,8-10H2,1-3H3,(H,22,23).
What are the key properties of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide?
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide has a molecular weight of 370.47 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide is sourced from PubChem (CID 5211683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).