N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H14N2O3S — CID 802900

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESN#Cc1c(NC(=O)c2ccc3c(c2)OCCO3)sc2c1CCC2
InChIInChI=1S/C17H14N2O3S/c18-9-12-11-2-1-3-15(11)23-17(12)19-16(20)10-4-5-13-14(8-10)22-7-6-21-13/h4-5,8H,1-3,6-7H2,(H,19,20)
InChIKeyFIHQCSNDVLXIHV-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.13
Rot. Bonds2

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 802900) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID802900
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESN#Cc1c(NC(=O)c2ccc3c(c2)OCCO3)sc2c1CCC2
InChIInChI=1S/C17H14N2O3S/c18-9-12-11-2-1-3-15(11)23-17(12)19-16(20)10-4-5-13-14(8-10)22-7-6-21-13/h4-5,8H,1-3,6-7H2,(H,19,20)
InChIKeyFIHQCSNDVLXIHV-UHFFFAOYSA-N
XLogP3.13
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2971151
3,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 674018
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
4-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 61116925
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-iodobenzamide
CID 3353734
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 23474592
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17174170
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17274886
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 802900) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is N#Cc1c(NC(=O)c2ccc3c(c2)OCCO3)sc2c1CCC2.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is FIHQCSNDVLXIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c18-9-12-11-2-1-3-15(11)23-17(12)19-16(20)10-4-5-13-14(8-10)22-7-6-21-13/h4-5,8H,1-3,6-7H2,(H,19,20).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 326.38 g/mol, XLogP of 3.13, 2 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)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 802900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).