(7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile

C14H11ClN2O3S — CID 139078291

IUPAC(7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile
SMILESN#CC1=C(N)OC2=C([C@@H]1c1cccc(Cl)c1)S(=O)(=O)CC2
InChIInChI=1S/C14H11ClN2O3S/c15-9-3-1-2-8(6-9)12-10(7-16)14(17)20-11-4-5-21(18,19)13(11)12/h1-3,6,12H,4-5,17H2/t12-/m1/s1
InChIKeyGSEAQNNRCZCFLD-GFCCVEGCSA-N
MW322.77 g/mol
LogP2.18
Rot. Bonds1

About (7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile

(7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile (PubChem CID 139078291) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is (7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile.

Molecular Properties

Compound Name(7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile
PubChem CID139078291
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name(7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile
SMILESN#CC1=C(N)OC2=C([C@@H]1c1cccc(Cl)c1)S(=O)(=O)CC2
InChIInChI=1S/C14H11ClN2O3S/c15-9-3-1-2-8(6-9)12-10(7-16)14(17)20-11-4-5-21(18,19)13(11)12/h1-3,6,12H,4-5,17H2/t12-/m1/s1
InChIKeyGSEAQNNRCZCFLD-GFCCVEGCSA-N
XLogP2.18
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile
CID 132932540
2-amino-7-(3-chlorophenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3402425
2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3744828
(4S)-2-amino-4-(3-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690304
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
(4R)-2-amino-4-(3-chlorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690382
(4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690336
(4R)-2-amino-4-(3-chlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 51524563
2-amino-4-(3-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838541
prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7013714
ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 792038
(4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile
CID 1261430

Frequently Asked Questions

What is the IUPAC name of (7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile?
The IUPAC name of (7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile (CID 139078291) is (7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile.
What is the SMILES notation for (7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile?
The canonical SMILES for (7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile is N#CC1=C(N)OC2=C([C@@H]1c1cccc(Cl)c1)S(=O)(=O)CC2.
What is the InChIKey of (7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile?
The InChIKey is GSEAQNNRCZCFLD-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c15-9-3-1-2-8(6-9)12-10(7-16)14(17)20-11-4-5-21(18,19)13(11)12/h1-3,6,12H,4-5,17H2/t12-/m1/s1.
What are the key properties of (7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile?
(7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile has a molecular weight of 322.77 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile is sourced from PubChem (CID 139078291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).