2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C24H21N3O4S — CID 135969303

IUPAC2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC#CCOc1ccc(C2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C24H21N3O4S/c1-3-11-31-18-10-9-16(12-19(18)30-2)17-13-20(28)25-22-21(17)23(29)27-24(26-22)32-14-15-7-5-4-6-8-15/h1,4-10,12,17H,11,13-14H2,2H3,(H2,25,26,27,28,29)
InChIKeyKTDHTYXSNVCRKL-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.56
Rot. Bonds7

About 2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135969303) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135969303
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC#CCOc1ccc(C2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C24H21N3O4S/c1-3-11-31-18-10-9-16(12-19(18)30-2)17-13-20(28)25-22-21(17)23(29)27-24(26-22)32-14-15-7-5-4-6-8-15/h1,4-10,12,17H,11,13-14H2,2H3,(H2,25,26,27,28,29)
InChIKeyKTDHTYXSNVCRKL-UHFFFAOYSA-N
XLogP3.56
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-(3-methoxy-4-prop-2-ynoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751859
(5R)-2-benzylsulfanyl-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751786
2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969318
(5R)-2-benzylsulfanyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751812
(5S)-2-benzylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880423
(5S)-5-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880417
(5S)-5-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843122
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-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843118
2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969446
2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969447
(5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880462

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135969303) is 2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is C#CCOc1ccc(C2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1OC.
What is the InChIKey of 2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is KTDHTYXSNVCRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-3-11-31-18-10-9-16(12-19(18)30-2)17-13-20(28)25-22-21(17)23(29)27-24(26-22)32-14-15-7-5-4-6-8-15/h1,4-10,12,17H,11,13-14H2,2H3,(H2,25,26,27,28,29).
What are the key properties of 2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 447.52 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135969303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).