methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate

C14H18N2O2S — CID 82316752

IUPACmethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C14H18N2O2S/c1-9(14(17)18-2)8-16-13-11(7-15)10-5-3-4-6-12(10)19-13/h9,16H,3-6,8H2,1-2H3
InChIKeyWWFHHDUWCGLGHS-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.72
Rot. Bonds4

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

methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate (PubChem CID 82316752) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate
PubChem CID82316752
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Namemethyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C14H18N2O2S/c1-9(14(17)18-2)8-16-13-11(7-15)10-5-3-4-6-12(10)19-13/h9,16H,3-6,8H2,1-2H3
InChIKeyWWFHHDUWCGLGHS-UHFFFAOYSA-N
XLogP2.72
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
2-(ethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 57355508
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxy-2-methylpropanamide
CID 103029098
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(ethylamino)-2-methylpropanamide
CID 62839281
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid
CID 82310364
2-(aminomethyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methylbutanamide
CID 65229189
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
3-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide
CID 115426629
2-amino-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pentanamide
CID 61260035

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate (CID 82316752) is methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate is COC(=O)C(C)CNc1sc2c(c1C#N)CCCC2.
What is the InChIKey of methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate?
The InChIKey is WWFHHDUWCGLGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9(14(17)18-2)8-16-13-11(7-15)10-5-3-4-6-12(10)19-13/h9,16H,3-6,8H2,1-2H3.
What are the key properties of methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate?
methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate has a molecular weight of 278.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate is sourced from PubChem (CID 82316752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).