(5S)-5-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C15H14BrN3O3S — CID 136910005

IUPAC(5S)-5-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1ccc([C@@H]2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1Br
InChIInChI=1S/C15H14BrN3O3S/c1-22-10-4-3-7(5-9(10)16)8-6-11(20)17-13-12(8)14(21)19-15(18-13)23-2/h3-5,8H,6H2,1-2H3,(H2,17,18,19,20,21)/t8-/m0/s1
InChIKeyOLABNIRFWQAILK-QMMMGPOBSA-N
MW396.27 g/mol
LogP2.74
Rot. Bonds3

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

(5S)-5-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136910005) has the molecular formula C15H14BrN3O3S and a molecular weight of 396.27 g/mol. Its IUPAC name is (5S)-5-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-5-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID136910005
Molecular FormulaC15H14BrN3O3S
Molecular Weight396.27 g/mol
Exact Mass394.99
IUPAC Name(5S)-5-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1ccc([C@@H]2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1Br
InChIInChI=1S/C15H14BrN3O3S/c1-22-10-4-3-7(5-9(10)16)8-6-11(20)17-13-12(8)14(21)19-15(18-13)23-2/h3-5,8H,6H2,1-2H3,(H2,17,18,19,20,21)/t8-/m0/s1
InChIKeyOLABNIRFWQAILK-QMMMGPOBSA-N
XLogP2.74
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-5-(5-bromo-2-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909984
5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637742
(5R)-5-(3-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622756
(5S)-5-(2,5-dimethoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622739
5-(3-ethoxy-4-methoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969472
(5S)-5-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880417
5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477173
5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969465
2-methylsulfanyl-5-(4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 166937516
(5R)-5-(4-butoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910040
(5S)-5-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843122
(5S)-2-methylsulfanyl-5-(4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557297

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-5-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136910005) is (5S)-5-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-5-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-5-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is COc1ccc([C@@H]2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1Br.
What is the InChIKey of (5S)-5-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is OLABNIRFWQAILK-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14BrN3O3S/c1-22-10-4-3-7(5-9(10)16)8-6-11(20)17-13-12(8)14(21)19-15(18-13)23-2/h3-5,8H,6H2,1-2H3,(H2,17,18,19,20,21)/t8-/m0/s1.
What are the key properties of (5S)-5-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-5-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 396.27 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136910005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).