N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethoxybenzamide

C17H16N2O3S — CID 686671

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C17H16N2O3S/c1-21-12-6-4-7-13(22-2)15(12)16(20)19-17-11(9-18)10-5-3-8-14(10)23-17/h4,6-7H,3,5,8H2,1-2H3,(H,19,20)
InChIKeyMVXYSZHPBXAOFV-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.38
Rot. Bonds4

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethoxybenzamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethoxybenzamide (PubChem CID 686671) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethoxybenzamide
PubChem CID686671
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C17H16N2O3S/c1-21-12-6-4-7-13(22-2)15(12)16(20)19-17-11(9-18)10-5-3-8-14(10)23-17/h4,6-7H,3,5,8H2,1-2H3,(H,19,20)
InChIKeyMVXYSZHPBXAOFV-UHFFFAOYSA-N
XLogP3.38
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethoxybenzamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethoxybenzamide (CID 686671) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethoxybenzamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethoxybenzamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1sc2c(c1C#N)CCC2.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethoxybenzamide?
The InChIKey is MVXYSZHPBXAOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-21-12-6-4-7-13(22-2)15(12)16(20)19-17-11(9-18)10-5-3-8-14(10)23-17/h4,6-7H,3,5,8H2,1-2H3,(H,19,20).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethoxybenzamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethoxybenzamide has a molecular weight of 328.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethoxybenzamide is sourced from PubChem (CID 686671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).