4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile

C15H12ClNOS — CID 65406679

IUPAC4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)s2)CCOc2ccccc21
InChIInChI=1S/C15H12ClNOS/c16-14-6-5-11(19-14)9-15(10-17)7-8-18-13-4-2-1-3-12(13)15/h1-6H,7-9H2
InChIKeyUPJKENWRXXMGEJ-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.19
Rot. Bonds2

About 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile

4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile (PubChem CID 65406679) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile
PubChem CID65406679
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)s2)CCOc2ccccc21
InChIInChI=1S/C15H12ClNOS/c16-14-6-5-11(19-14)9-15(10-17)7-8-18-13-4-2-1-3-12(13)15/h1-6H,7-9H2
InChIKeyUPJKENWRXXMGEJ-UHFFFAOYSA-N
XLogP4.19
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromen-4-amine
CID 65421588
4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65406590
4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile
CID 65415725
4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile
CID 65407443
1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile
CID 65394836
4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile
CID 65408408
1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
CID 79855706
4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile
CID 116627805
[4-(aminomethyl)-2,3-dihydrochromen-4-yl]-(5-chlorothiophen-2-yl)methanol
CID 79138364
4-[(5-ethylthiophen-2-yl)methyl]-2,3-dihydrochromen-4-amine
CID 65406283
4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile
CID 114532565
4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile
CID 79129238

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile (CID 65406679) is 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile is N#CC1(Cc2ccc(Cl)s2)CCOc2ccccc21.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is UPJKENWRXXMGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/c16-14-6-5-11(19-14)9-15(10-17)7-8-18-13-4-2-1-3-12(13)15/h1-6H,7-9H2.
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile?
4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 289.79 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 65406679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).