N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide

C16H16N2OS2 — CID 1247101

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide
SMILESCc1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cs1
InChIInChI=1S/C16H16N2OS2/c1-10-7-11(9-20-10)15(19)18-16-13(8-17)12-5-3-2-4-6-14(12)21-16/h7,9H,2-6H2,1H3,(H,18,19)
InChIKeyQMFXDBCHJZMIEJ-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.51
Rot. Bonds2

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide (PubChem CID 1247101) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide
PubChem CID1247101
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide
SMILESCc1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cs1
InChIInChI=1S/C16H16N2OS2/c1-10-7-11(9-20-10)15(19)18-16-13(8-17)12-5-3-2-4-6-14(12)21-16/h7,9H,2-6H2,1H3,(H,18,19)
InChIKeyQMFXDBCHJZMIEJ-UHFFFAOYSA-N
XLogP4.51
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide (CID 1247101) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide is Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cs1.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide?
The InChIKey is QMFXDBCHJZMIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-10-7-11(9-20-10)15(19)18-16-13(8-17)12-5-3-2-4-6-14(12)21-16/h7,9H,2-6H2,1H3,(H,18,19).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide has a molecular weight of 316.45 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methylthiophene-3-carboxamide is sourced from PubChem (CID 1247101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).