ethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate

C13H16N2O2S — CID 2999207

IUPACethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
SMILESCCOC(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C13H16N2O2S/c1-3-17-13(16)15-12-10(7-14)9-5-4-8(2)6-11(9)18-12/h8H,3-6H2,1-2H3,(H,15,16)
InChIKeyGDCWEMJYJAYGAB-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.31
Rot. Bonds2

About ethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate

ethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate (PubChem CID 2999207) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is ethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
PubChem CID2999207
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Nameethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
SMILESCCOC(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C13H16N2O2S/c1-3-17-13(16)15-12-10(7-14)9-5-4-8(2)6-11(9)18-12/h8H,3-6H2,1-2H3,(H,15,16)
InChIKeyGDCWEMJYJAYGAB-UHFFFAOYSA-N
XLogP3.31
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

hGCGR antagonist
CID 619101
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 290230
Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate
CID 386705
Ethyl 3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate
CID 3440390
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 657966
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-3-methylbutanamide
CID 800118
N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)propionamide
CID 810647
N-(3-cyano-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)acetamide
CID 3114323
Methyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 647543
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide
CID 729610
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 4136079
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 3629420

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
The IUPAC name of ethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate (CID 2999207) is ethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate.
What is the SMILES notation for ethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
The canonical SMILES for ethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate is CCOC(=O)Nc1sc2c(c1C#N)CCC(C)C2.
What is the InChIKey of ethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
The InChIKey is GDCWEMJYJAYGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-17-13(16)15-12-10(7-14)9-5-4-8(2)6-11(9)18-12/h8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of ethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
ethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate has a molecular weight of 264.35 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate is sourced from PubChem (CID 2999207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).