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

C21H16N4O3S — CID 8613591

IUPAC(5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2[C@H]1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H16N4O3S/c22-10-15-16(17-19(26)24-21(29)25-20(17)28-18(15)23)13-7-4-8-14(9-13)27-11-12-5-2-1-3-6-12/h1-9,16H,11,23H2,(H2,24,25,26,29)/t16-/m0/s1
InChIKeyUNSMNJDBVIOSOW-INIZCTEOSA-N
MW404.45 g/mol
LogP3.23
Rot. Bonds4

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

(5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 8613591) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is (5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID8613591
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name(5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2[C@H]1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H16N4O3S/c22-10-15-16(17-19(26)24-21(29)25-20(17)28-18(15)23)13-7-4-8-14(9-13)27-11-12-5-2-1-3-6-12/h1-9,16H,11,23H2,(H2,24,25,26,29)/t16-/m0/s1
InChIKeyUNSMNJDBVIOSOW-INIZCTEOSA-N
XLogP3.23
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-7-amino-2,4-dioxo-5-(3-phenoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1392061
(1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 7921941
2-amino-10-oxo-4-(3-phenylmethoxyphenyl)-4H-pyrano[3,2-b]chromene-3-carbonitrile
CID 23822591
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646
6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2865476
6-amino-3-(methoxymethyl)-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4237700
2-amino-4-(3-ethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 17067554
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1035623
7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3400766
(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-(4-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613585
(5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 765321

Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 8613591) is (5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is N#CC1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2[C@H]1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is UNSMNJDBVIOSOW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16N4O3S/c22-10-15-16(17-19(26)24-21(29)25-20(17)28-18(15)23)13-7-4-8-14(9-13)27-11-12-5-2-1-3-6-12/h1-9,16H,11,23H2,(H2,24,25,26,29)/t16-/m0/s1.
What are the key properties of (5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
(5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 404.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 8613591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).