7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile

C14H11ClN2OS — CID 91594197

IUPAC7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile
SMILES[H]/N=C1\OC2=C(SCC2)C(c2cccc(Cl)c2)C1C#N
InChIInChI=1S/C14H11ClN2OS/c15-9-3-1-2-8(6-9)12-10(7-16)14(17)18-11-4-5-19-13(11)12/h1-3,6,10,12,17H,4-5H2/b17-14-
InChIKeyRIBCIHRYPQSONU-VKAVYKQESA-N
MW290.77 g/mol
LogP3.92
Rot. Bonds1

About 7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile

7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile (PubChem CID 91594197) has the molecular formula C14H11ClN2OS and a molecular weight of 290.77 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile.

Molecular Properties

Compound Name7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile
PubChem CID91594197
Molecular FormulaC14H11ClN2OS
Molecular Weight290.77 g/mol
Exact Mass290.03
IUPAC Name7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile
SMILES[H]/N=C1\OC2=C(SCC2)C(c2cccc(Cl)c2)C1C#N
InChIInChI=1S/C14H11ClN2OS/c15-9-3-1-2-8(6-9)12-10(7-16)14(17)18-11-4-5-19-13(11)12/h1-3,6,10,12,17H,4-5H2/b17-14-
InChIKeyRIBCIHRYPQSONU-VKAVYKQESA-N
XLogP3.92
TPSA56.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 90907255
7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile
CID 11244960
7-(dimethylamino)-2-imino-4-[3-(methylamino)phenyl]-3,4-dihydrochromene-3-carbonitrile
CID 91569110
4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile
CID 90996621
4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91092291
7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile
CID 91390731
2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile
CID 91564092
4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 90828256
(7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile
CID 139078291
4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
CID 91934222
4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
CID 91934227
4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91130293

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile?
The IUPAC name of 7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile (CID 91594197) is 7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile.
What is the SMILES notation for 7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile?
The canonical SMILES for 7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile is [H]/N=C1\OC2=C(SCC2)C(c2cccc(Cl)c2)C1C#N.
What is the InChIKey of 7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile?
The InChIKey is RIBCIHRYPQSONU-VKAVYKQESA-N. The full InChI is InChI=1S/C14H11ClN2OS/c15-9-3-1-2-8(6-9)12-10(7-16)14(17)18-11-4-5-19-13(11)12/h1-3,6,10,12,17H,4-5H2/b17-14-.
What are the key properties of 7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile?
7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile has a molecular weight of 290.77 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile is sourced from PubChem (CID 91594197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).