N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide

C18H18N2OS — CID 7090529

IUPACN-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1
InChIInChI=1S/C18H18N2OS/c1-11-3-6-13(7-4-11)17(21)20-18-15(10-19)14-9-12(2)5-8-16(14)22-18/h3-4,6-7,12H,5,8-9H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyLFQDTBSEUYGRCV-GFCCVEGCSA-N
MW310.42 g/mol
LogP4.31
Rot. Bonds2

About N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide

N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide (PubChem CID 7090529) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
PubChem CID7090529
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC NameN-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1
InChIInChI=1S/C18H18N2OS/c1-11-3-6-13(7-4-11)17(21)20-18-15(10-19)14-9-12(2)5-8-16(14)22-18/h3-4,6-7,12H,5,8-9H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyLFQDTBSEUYGRCV-GFCCVEGCSA-N
XLogP4.31
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide with MolForge

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Related Compounds

N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide
CID 7090561
N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide
CID 7090560
4-butoxy-N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4595204
2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 7090544
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
CID 7266954
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 899066
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969405
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969406
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
CID 7091987
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 3506648
4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 27603444
N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide
CID 3417750

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide (CID 7090529) is N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1.
What is the InChIKey of N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide?
The InChIKey is LFQDTBSEUYGRCV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-11-3-6-13(7-4-11)17(21)20-18-15(10-19)14-9-12(2)5-8-16(14)22-18/h3-4,6-7,12H,5,8-9H2,1-2H3,(H,20,21)/t12-/m1/s1.
What are the key properties of N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide?
N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide has a molecular weight of 310.42 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide is sourced from PubChem (CID 7090529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).