(5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C22H19N3O4S — CID 135880561

IUPAC(5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCc1ccccc1CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)CC(=O)N2
InChIInChI=1S/C22H19N3O4S/c1-12-4-2-3-5-14(12)10-30-22-24-20-19(21(27)25-22)15(9-18(26)23-20)13-6-7-16-17(8-13)29-11-28-16/h2-8,15H,9-11H2,1H3,(H2,23,24,25,26,27)/t15-/m0/s1
InChIKeyZYFVHDRXCGDMEC-HNNXBMFYSA-N
MW421.48 g/mol
LogP3.57
Rot. Bonds4

About (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

(5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135880561) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135880561
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name(5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCc1ccccc1CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)CC(=O)N2
InChIInChI=1S/C22H19N3O4S/c1-12-4-2-3-5-14(12)10-30-22-24-20-19(21(27)25-22)15(9-18(26)23-20)13-6-7-16-17(8-13)29-11-28-16/h2-8,15H,9-11H2,1H3,(H2,23,24,25,26,27)/t15-/m0/s1
InChIKeyZYFVHDRXCGDMEC-HNNXBMFYSA-N
XLogP3.57
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-5-(1,3-benzodioxol-5-yl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880554
(5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880553
(5R)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137046016
5-(3,4-diethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969332
2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620861
(5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622810
(5S)-5-(2,4-difluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910139
2-[2-methoxy-4-[2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide
CID 135969297
5-(2,3-difluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969270
(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
5-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621107

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135880561) is (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is Cc1ccccc1CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)CC(=O)N2.
What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is ZYFVHDRXCGDMEC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-12-4-2-3-5-14(12)10-30-22-24-20-19(21(27)25-22)15(9-18(26)23-20)13-6-7-16-17(8-13)29-11-28-16/h2-8,15H,9-11H2,1H3,(H2,23,24,25,26,27)/t15-/m0/s1.
What are the key properties of (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 421.48 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135880561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).