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

C23H20ClN3O3S — CID 136751971

IUPAC(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCOc1ccccc1[C@@H]1CC(=O)Nc2nc(SCc3cccc(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C23H20ClN3O3S/c1-2-10-30-18-9-4-3-8-16(18)17-12-19(28)25-21-20(17)22(29)27-23(26-21)31-13-14-6-5-7-15(24)11-14/h2-9,11,17H,1,10,12-13H2,(H2,25,26,27,28,29)/t17-/m0/s1
InChIKeyHFUFVHUEWYNMTB-KRWDZBQOSA-N
MW453.95 g/mol
LogP4.75
Rot. Bonds7

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

(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136751971) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID136751971
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCOc1ccccc1[C@@H]1CC(=O)Nc2nc(SCc3cccc(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C23H20ClN3O3S/c1-2-10-30-18-9-4-3-8-16(18)17-12-19(28)25-21-20(17)22(29)27-23(26-21)31-13-14-6-5-7-15(24)11-14/h2-9,11,17H,1,10,12-13H2,(H2,25,26,27,28,29)/t17-/m0/s1
InChIKeyHFUFVHUEWYNMTB-KRWDZBQOSA-N
XLogP4.75
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620788
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751975
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dimethylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909955
2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969404
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910116
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909929
(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910026
(5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909912
2-[(4-chlorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969223
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843118
2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477055
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880399

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136751971) is (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is C=CCOc1ccccc1[C@@H]1CC(=O)Nc2nc(SCc3cccc(Cl)c3)[nH]c(=O)c21.
What is the InChIKey of (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is HFUFVHUEWYNMTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-2-10-30-18-9-4-3-8-16(18)17-12-19(28)25-21-20(17)22(29)27-23(26-21)31-13-14-6-5-7-15(24)11-14/h2-9,11,17H,1,10,12-13H2,(H2,25,26,27,28,29)/t17-/m0/s1.
What are the key properties of (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 453.95 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136751971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).