5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C16H12ClN3O2S — CID 135477019

IUPAC5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC#CCSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)CC(=O)N2
InChIInChI=1S/C16H12ClN3O2S/c1-2-7-23-16-19-14-13(15(22)20-16)11(8-12(21)18-14)9-3-5-10(17)6-4-9/h1,3-6,11H,7-8H2,(H2,18,19,20,21,22)
InChIKeyUYIHYEPZYNUXIU-UHFFFAOYSA-N
MW345.81 g/mol
LogP2.62
Rot. Bonds3

About 5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135477019) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135477019
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC#CCSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)CC(=O)N2
InChIInChI=1S/C16H12ClN3O2S/c1-2-7-23-16-19-14-13(15(22)20-16)11(8-12(21)18-14)9-3-5-10(17)6-4-9/h1,3-6,11H,7-8H2,(H2,18,19,20,21,22)
InChIKeyUYIHYEPZYNUXIU-UHFFFAOYSA-N
XLogP2.62
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557140
5-(4-methylphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621040
(5S)-5-(3-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557131
5-(4-prop-2-ynoxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969491
(5S)-5-(3,4-dihydroxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909899
5-(2-chloro-6-fluorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477028
(5R)-5-(4-butoxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910046
5-(4-butoxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969230
5-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621107
5-(3-hydroxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969167
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621050
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135676502

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135477019) is 5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is C#CCSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)CC(=O)N2.
What is the InChIKey of 5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is UYIHYEPZYNUXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c1-2-7-23-16-19-14-13(15(22)20-16)11(8-12(21)18-14)9-3-5-10(17)6-4-9/h1,3-6,11H,7-8H2,(H2,18,19,20,21,22).
What are the key properties of 5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 345.81 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135477019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).