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

C16H16BrN3O3S — CID 136909985

IUPAC(5S)-5-(5-bromo-2-methoxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(Br)ccc1OC)CC(=O)N2
InChIInChI=1S/C16H16BrN3O3S/c1-3-24-16-19-14-13(15(22)20-16)10(7-12(21)18-14)9-6-8(17)4-5-11(9)23-2/h4-6,10H,3,7H2,1-2H3,(H2,18,19,20,21,22)/t10-/m0/s1
InChIKeyIJLDQMHBDUNNLB-JTQLQIEISA-N
MW410.29 g/mol
LogP3.13
Rot. Bonds4

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

(5S)-5-(5-bromo-2-methoxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136909985) has the molecular formula C16H16BrN3O3S and a molecular weight of 410.29 g/mol. Its IUPAC name is (5S)-5-(5-bromo-2-methoxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-5-(5-bromo-2-methoxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID136909985
Molecular FormulaC16H16BrN3O3S
Molecular Weight410.29 g/mol
Exact Mass409.01
IUPAC Name(5S)-5-(5-bromo-2-methoxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(Br)ccc1OC)CC(=O)N2
InChIInChI=1S/C16H16BrN3O3S/c1-3-24-16-19-14-13(15(22)20-16)10(7-12(21)18-14)9-6-8(17)4-5-11(9)23-2/h4-6,10H,3,7H2,1-2H3,(H2,18,19,20,21,22)/t10-/m0/s1
InChIKeyIJLDQMHBDUNNLB-JTQLQIEISA-N
XLogP3.13
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 53.13
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
2-ethylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135413748
(5R)-2-propylsulfanyl-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557228
(5S)-5-(2,5-dimethoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622739
(5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880405
(5S)-5-(2,5-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880529
5-(2,5-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477182
2-prop-2-ynylsulfanyl-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477070
(5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557110
2-[(3-chlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620788
(5R)-2-prop-2-enylsulfanyl-5-(2,3,4-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557252
2-prop-2-enylsulfanyl-5-(2,3,4-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477089

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(5-bromo-2-methoxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-5-(5-bromo-2-methoxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136909985) is (5S)-5-(5-bromo-2-methoxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-5-(5-bromo-2-methoxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-5-(5-bromo-2-methoxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(Br)ccc1OC)CC(=O)N2.
What is the InChIKey of (5S)-5-(5-bromo-2-methoxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is IJLDQMHBDUNNLB-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16BrN3O3S/c1-3-24-16-19-14-13(15(22)20-16)10(7-12(21)18-14)9-6-8(17)4-5-11(9)23-2/h4-6,10H,3,7H2,1-2H3,(H2,18,19,20,21,22)/t10-/m0/s1.
What are the key properties of (5S)-5-(5-bromo-2-methoxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-5-(5-bromo-2-methoxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 410.29 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(5-bromo-2-methoxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136909985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).