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

C15H20N2O2S — CID 3440390

IUPACethyl N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
SMILESCCCC1CCc2c(sc(NC(=O)OCC)c2C#N)C1
InChIInChI=1S/C15H20N2O2S/c1-3-5-10-6-7-11-12(9-16)14(20-13(11)8-10)17-15(18)19-4-2/h10H,3-8H2,1-2H3,(H,17,18)
InChIKeyWHEFQRIANOUFIG-UHFFFAOYSA-N
MW292.40 g/mol
LogP4.09
Rot. Bonds4

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

ethyl N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate (PubChem CID 3440390) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is ethyl N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
PubChem CID3440390
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Nameethyl N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
SMILESCCCC1CCc2c(sc(NC(=O)OCC)c2C#N)C1
InChIInChI=1S/C15H20N2O2S/c1-3-5-10-6-7-11-12(9-16)14(20-13(11)8-10)17-15(18)19-4-2/h10H,3-8H2,1-2H3,(H,17,18)
InChIKeyWHEFQRIANOUFIG-UHFFFAOYSA-N
XLogP4.09
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate with MolForge

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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
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
ethyl N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
CID 2999207
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-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
The IUPAC name of ethyl N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate (CID 3440390) is ethyl N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate.
What is the SMILES notation for ethyl N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
The canonical SMILES for ethyl N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate is CCCC1CCc2c(sc(NC(=O)OCC)c2C#N)C1.
What is the InChIKey of ethyl N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
The InChIKey is WHEFQRIANOUFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-3-5-10-6-7-11-12(9-16)14(20-13(11)8-10)17-15(18)19-4-2/h10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of ethyl N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
ethyl N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate has a molecular weight of 292.40 g/mol, XLogP of 4.09, 4 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-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate is sourced from PubChem (CID 3440390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).