(5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C20H16ClN3O4S — CID 136909912

IUPAC(5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1C[C@H](c2ccc(O)c(O)c2)c2c(nc(SCc3cccc(Cl)c3)[nH]c2=O)N1
InChIInChI=1S/C20H16ClN3O4S/c21-12-3-1-2-10(6-12)9-29-20-23-18-17(19(28)24-20)13(8-16(27)22-18)11-4-5-14(25)15(26)7-11/h1-7,13,25-26H,8-9H2,(H2,22,23,24,27,28)/t13-/m1/s1
InChIKeyVYYQEUBWHKPJDU-CYBMUJFWSA-N
MW429.89 g/mol
LogP3.60
Rot. Bonds4

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

(5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136909912) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is (5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID136909912
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC Name(5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1C[C@H](c2ccc(O)c(O)c2)c2c(nc(SCc3cccc(Cl)c3)[nH]c2=O)N1
InChIInChI=1S/C20H16ClN3O4S/c21-12-3-1-2-10(6-12)9-29-20-23-18-17(19(28)24-20)13(8-16(27)22-18)11-4-5-14(25)15(26)7-11/h1-7,13,25-26H,8-9H2,(H2,22,23,24,27,28)/t13-/m1/s1
InChIKeyVYYQEUBWHKPJDU-CYBMUJFWSA-N
XLogP3.60
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909929
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910116
5-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621100
2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969404
5-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621105
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843118
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dimethylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909955
5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477013
2-[(3-chlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620788
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135676502
(5S)-5-(3,4-dihydroxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909899
2-[(4-chlorophenyl)methylsulfanyl]-5-naphthalen-2-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621156

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136909912) is (5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is O=C1C[C@H](c2ccc(O)c(O)c2)c2c(nc(SCc3cccc(Cl)c3)[nH]c2=O)N1.
What is the InChIKey of (5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is VYYQEUBWHKPJDU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c21-12-3-1-2-10(6-12)9-29-20-23-18-17(19(28)24-20)13(8-16(27)22-18)11-4-5-14(25)15(26)7-11/h1-7,13,25-26H,8-9H2,(H2,22,23,24,27,28)/t13-/m1/s1.
What are the key properties of (5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 429.89 g/mol, XLogP of 3.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136909912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).