(2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile

C17H18N2OS2 — CID 97059088

IUPAC(2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile
SMILESCCc1nc([C@H](C#N)C(=O)c2csc3c2CCCC3)sc1C
InChIInChI=1S/C17H18N2OS2/c1-3-14-10(2)22-17(19-14)12(8-18)16(20)13-9-21-15-7-5-4-6-11(13)15/h9,12H,3-7H2,1-2H3/t12-/m1/s1
InChIKeyOKEQXVABITYUHI-GFCCVEGCSA-N
MW330.48 g/mol
LogP4.44
Rot. Bonds4

About (2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile

(2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile (PubChem CID 97059088) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is (2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile.

Molecular Properties

Compound Name(2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile
PubChem CID97059088
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name(2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile
SMILESCCc1nc([C@H](C#N)C(=O)c2csc3c2CCCC3)sc1C
InChIInChI=1S/C17H18N2OS2/c1-3-14-10(2)22-17(19-14)12(8-18)16(20)13-9-21-15-7-5-4-6-11(13)15/h9,12H,3-7H2,1-2H3/t12-/m1/s1
InChIKeyOKEQXVABITYUHI-GFCCVEGCSA-N
XLogP4.44
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 96996365
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 71888724
2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile
CID 130815448
3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 75404794
N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 93041473
4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 13308348
N-(1-pyrazin-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 91790811
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile
CID 43058226
N-(2-hydroxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55060823
N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863092
butyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 78915216
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2669652

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile?
The IUPAC name of (2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile (CID 97059088) is (2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile.
What is the SMILES notation for (2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile?
The canonical SMILES for (2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile is CCc1nc([C@H](C#N)C(=O)c2csc3c2CCCC3)sc1C.
What is the InChIKey of (2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile?
The InChIKey is OKEQXVABITYUHI-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-3-14-10(2)22-17(19-14)12(8-18)16(20)13-9-21-15-7-5-4-6-11(13)15/h9,12H,3-7H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile?
(2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile has a molecular weight of 330.48 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile is sourced from PubChem (CID 97059088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).