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

C20H15BrN2O2S — CID 2237313

IUPAC4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)Nc2sc3c(c2C#N)CCC3)cc2ccccc2c1Br
InChIInChI=1S/C20H15BrN2O2S/c1-25-18-14(9-11-5-2-3-6-12(11)17(18)21)19(24)23-20-15(10-22)13-7-4-8-16(13)26-20/h2-3,5-6,9H,4,7-8H2,1H3,(H,23,24)
InChIKeyNYYJPWLOYAWSTI-UHFFFAOYSA-N
MW427.32 g/mol
LogP5.29
Rot. Bonds3

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

4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methoxynaphthalene-2-carboxamide (PubChem CID 2237313) has the molecular formula C20H15BrN2O2S and a molecular weight of 427.32 g/mol. Its IUPAC name is 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methoxynaphthalene-2-carboxamide
PubChem CID2237313
Molecular FormulaC20H15BrN2O2S
Molecular Weight427.32 g/mol
Exact Mass426.00
IUPAC Name4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)Nc2sc3c(c2C#N)CCC3)cc2ccccc2c1Br
InChIInChI=1S/C20H15BrN2O2S/c1-25-18-14(9-11-5-2-3-6-12(11)17(18)21)19(24)23-20-15(10-22)13-7-4-8-16(13)26-20/h2-3,5-6,9H,4,7-8H2,1H3,(H,23,24)
InChIKeyNYYJPWLOYAWSTI-UHFFFAOYSA-N
XLogP5.29
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)naphthalene-1-carboxamide
CID 924830
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
CID 16760525
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide
CID 175597027
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxybenzamide
CID 2175832
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methoxybenzamide
CID 4155584
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-8-methoxy-2-oxochromene-3-carboxamide
CID 1246794
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylsulfanylbenzamide
CID 7565003
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
(6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26019554
5-bromo-2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 2415224
3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide
CID 4511123

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methoxynaphthalene-2-carboxamide (CID 2237313) is 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methoxynaphthalene-2-carboxamide is COc1c(C(=O)Nc2sc3c(c2C#N)CCC3)cc2ccccc2c1Br.
What is the InChIKey of 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methoxynaphthalene-2-carboxamide?
The InChIKey is NYYJPWLOYAWSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2S/c1-25-18-14(9-11-5-2-3-6-12(11)17(18)21)19(24)23-20-15(10-22)13-7-4-8-16(13)26-20/h2-3,5-6,9H,4,7-8H2,1H3,(H,23,24).
What are the key properties of 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methoxynaphthalene-2-carboxamide?
4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methoxynaphthalene-2-carboxamide has a molecular weight of 427.32 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 2237313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).