[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

C20H20N2O4S — CID 2103865

IUPAC[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1O
InChIInChI=1S/C20H20N2O4S/c1-11-6-7-13-15(9-21)19(27-16(13)8-11)22-17(23)10-26-20(25)14-5-3-4-12(2)18(14)24/h3-5,11,24H,6-8,10H2,1-2H3,(H,22,23)/t11-/m0/s1
InChIKeyOIOHCCXOWCVXAN-NSHDSACASA-N
MW384.46 g/mol
LogP3.55
Rot. Bonds4

About [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 2103865) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
PubChem CID2103865
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1O
InChIInChI=1S/C20H20N2O4S/c1-11-6-7-13-15(9-21)19(27-16(13)8-11)22-17(23)10-26-20(25)14-5-3-4-12(2)18(14)24/h3-5,11,24H,6-8,10H2,1-2H3,(H,22,23)/t11-/m0/s1
InChIKeyOIOHCCXOWCVXAN-NSHDSACASA-N
XLogP3.55
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[2-[(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 3923472
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 18077411
[2-[(3-Cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2462585
2-[[2-[(2-hydroxyphenyl)-oxomethoxy]-1-oxoethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester
CID 2429905
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide
CID 3155222
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-formyl-5-methylphenoxy)acetamide
CID 178308235
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-formylphenoxy)acetamide
CID 178309425
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-formyl-5-methoxyphenoxy)acetamide
CID 178310828
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-formyl-2-methylphenoxy)acetamide
CID 178310912
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-formyl-6-methylphenoxy)acetamide
CID 178310995
1H-Isochromene-3-carboxylic acid, 1-oxo-, (3-cyano-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)amide
CID 4177534
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-1H-isochromene-3-carboxamide
CID 4319912

Frequently Asked Questions

What is the IUPAC name of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 2103865) is [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1O.
What is the InChIKey of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is OIOHCCXOWCVXAN-NSHDSACASA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-11-6-7-13-15(9-21)19(27-16(13)8-11)22-17(23)10-26-20(25)14-5-3-4-12(2)18(14)24/h3-5,11,24H,6-8,10H2,1-2H3,(H,22,23)/t11-/m0/s1.
What are the key properties of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 384.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 2103865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).