2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate

C18H15N2O3S- — CID 6951830

IUPAC2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
SMILESC[C@H]1CCc2c(sc(NC(=O)c3ccccc3C(=O)[O-])c2C#N)C1
InChIInChI=1S/C18H16N2O3S/c1-10-6-7-11-14(9-19)17(24-15(11)8-10)20-16(21)12-4-2-3-5-13(12)18(22)23/h2-5,10H,6-8H2,1H3,(H,20,21)(H,22,23)/p-1/t10-/m0/s1
InChIKeyVEFDDNXLAAAOIT-JTQLQIEISA-M
MW339.40 g/mol
LogP2.36
Rot. Bonds3

About 2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate

2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate (PubChem CID 6951830) has the molecular formula C18H15N2O3S- and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Name2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
PubChem CID6951830
Molecular FormulaC18H15N2O3S-
Molecular Weight339.40 g/mol
Exact Mass339.08
IUPAC Name2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
SMILESC[C@H]1CCc2c(sc(NC(=O)c3ccccc3C(=O)[O-])c2C#N)C1
InChIInChI=1S/C18H16N2O3S/c1-10-6-7-11-14(9-19)17(24-15(11)8-10)20-16(21)12-4-2-3-5-13(12)18(22)23/h2-5,10H,6-8H2,1H3,(H,20,21)(H,22,23)/p-1/t10-/m0/s1
InChIKeyVEFDDNXLAAAOIT-JTQLQIEISA-M
XLogP2.36
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate with MolForge

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Related Compounds

2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 856250
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide
CID 7578441
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide
CID 1083358
2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 7090544
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methoxynaphthalene-2-carboxamide
CID 7321141
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 40591216
4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide
CID 26012833
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
CID 7266954
N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide
CID 40640722
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-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
CID 2399681

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate?
The IUPAC name of 2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate (CID 6951830) is 2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate.
What is the SMILES notation for 2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate?
The canonical SMILES for 2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate is C[C@H]1CCc2c(sc(NC(=O)c3ccccc3C(=O)[O-])c2C#N)C1.
What is the InChIKey of 2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate?
The InChIKey is VEFDDNXLAAAOIT-JTQLQIEISA-M. The full InChI is InChI=1S/C18H16N2O3S/c1-10-6-7-11-14(9-19)17(24-15(11)8-10)20-16(21)12-4-2-3-5-13(12)18(22)23/h2-5,10H,6-8H2,1H3,(H,20,21)(H,22,23)/p-1/t10-/m0/s1.
What are the key properties of 2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate?
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate has a molecular weight of 339.40 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 6951830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).