7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

C14H9ClN4O2S — CID 3400766

IUPAC7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2C1c1ccccc1Cl
InChIInChI=1S/C14H9ClN4O2S/c15-8-4-2-1-3-6(8)9-7(5-16)11(17)21-13-10(9)12(20)18-14(22)19-13/h1-4,9H,17H2,(H2,18,19,20,22)
InChIKeyDVPYNSDSJJYAKD-UHFFFAOYSA-N
MW332.77 g/mol
LogP2.30
Rot. Bonds1

About 7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 3400766) has the molecular formula C14H9ClN4O2S and a molecular weight of 332.77 g/mol. Its IUPAC name is 7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID3400766
Molecular FormulaC14H9ClN4O2S
Molecular Weight332.77 g/mol
Exact Mass332.01
IUPAC Name7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2C1c1ccccc1Cl
InChIInChI=1S/C14H9ClN4O2S/c15-8-4-2-1-3-6(8)9-7(5-16)11(17)21-13-10(9)12(20)18-14(22)19-13/h1-4,9H,17H2,(H2,18,19,20,22)
InChIKeyDVPYNSDSJJYAKD-UHFFFAOYSA-N
XLogP2.30
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613603
7-amino-5-(2,6-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3466377
6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
CID 4542579
7-amino-5-(2,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3118435
(5S)-7-amino-5-(4-chloro-3-nitrophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613579
(5S)-7-amino-5-(4-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613585
(5S)-7-amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1119248
(5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613591
(1R)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 675919
(5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613598
(5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 827631
(4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611974

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 3400766) is 7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is N#CC1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2C1c1ccccc1Cl.
What is the InChIKey of 7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is DVPYNSDSJJYAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O2S/c15-8-4-2-1-3-6(8)9-7(5-16)11(17)21-13-10(9)12(20)18-14(22)19-13/h1-4,9H,17H2,(H2,18,19,20,22).
What are the key properties of 7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 332.77 g/mol, XLogP of 2.30, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 3400766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).