N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylpropanamide

C16H16N2OS2 — CID 2989644

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylpropanamide
SMILESN#Cc1c(NC(=O)CCc2cccs2)sc2c1CCCC2
InChIInChI=1S/C16H16N2OS2/c17-10-13-12-5-1-2-6-14(12)21-16(13)18-15(19)8-7-11-4-3-9-20-11/h3-4,9H,1-2,5-8H2,(H,18,19)
InChIKeyMPEANORHCANUPJ-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.13
Rot. Bonds4

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylpropanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylpropanamide (PubChem CID 2989644) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylpropanamide
PubChem CID2989644
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylpropanamide
SMILESN#Cc1c(NC(=O)CCc2cccs2)sc2c1CCCC2
InChIInChI=1S/C16H16N2OS2/c17-10-13-12-5-1-2-6-14(12)21-16(13)18-15(19)8-7-11-4-3-9-20-11/h3-4,9H,1-2,5-8H2,(H,18,19)
InChIKeyMPEANORHCANUPJ-UHFFFAOYSA-N
XLogP4.13
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylpropanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylpropanamide (CID 2989644) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylpropanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylpropanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylpropanamide is N#Cc1c(NC(=O)CCc2cccs2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylpropanamide?
The InChIKey is MPEANORHCANUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c17-10-13-12-5-1-2-6-14(12)21-16(13)18-15(19)8-7-11-4-3-9-20-11/h3-4,9H,1-2,5-8H2,(H,18,19).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylpropanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylpropanamide has a molecular weight of 316.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 2989644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).