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

C22H20ClN3O4S — CID 136909929

IUPAC(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1cc([C@@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[nH]c(=O)c32)ccc1O
InChIInChI=1S/C22H20ClN3O4S/c1-2-30-17-9-13(6-7-16(17)27)15-10-18(28)24-20-19(15)21(29)26-22(25-20)31-11-12-4-3-5-14(23)8-12/h3-9,15,27H,2,10-11H2,1H3,(H2,24,25,26,28,29)/t15-/m0/s1
InChIKeyRZEBRHDCSLYMDD-HNNXBMFYSA-N
MW457.94 g/mol
LogP4.29
Rot. Bonds6

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

(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136909929) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID136909929
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1cc([C@@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[nH]c(=O)c32)ccc1O
InChIInChI=1S/C22H20ClN3O4S/c1-2-30-17-9-13(6-7-16(17)27)15-10-18(28)24-20-19(15)21(29)26-22(25-20)31-11-12-4-3-5-14(23)8-12/h3-9,15,27H,2,10-11H2,1H3,(H2,24,25,26,28,29)/t15-/m0/s1
InChIKeyRZEBRHDCSLYMDD-HNNXBMFYSA-N
XLogP4.29
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843118
(5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909912
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136833938
5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969182
5-(4-ethoxy-3-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969158
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751975
5-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621100
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969422
5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621233
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910116
2-[(3-chlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620788

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136909929) is (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCOc1cc([C@@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[nH]c(=O)c32)ccc1O.
What is the InChIKey of (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is RZEBRHDCSLYMDD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-2-30-17-9-13(6-7-16(17)27)15-10-18(28)24-20-19(15)21(29)26-22(25-20)31-11-12-4-3-5-14(23)8-12/h3-9,15,27H,2,10-11H2,1H3,(H2,24,25,26,28,29)/t15-/m0/s1.
What are the key properties of (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 457.94 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136909929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).