2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C17H18N4O3S — CID 135986539

IUPAC2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1ccc(C)cc1)CC(=O)N2
InChIInChI=1S/C17H18N4O3S/c1-3-25-17-20-14-13(16(24)21-17)11(8-12(22)19-14)15(23)18-10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,18,23)(H2,19,20,21,22,24)
InChIKeySTZZFDTYXQXMMK-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.25
Rot. Bonds4

About 2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 135986539) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID135986539
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1ccc(C)cc1)CC(=O)N2
InChIInChI=1S/C17H18N4O3S/c1-3-25-17-20-14-13(16(24)21-17)11(8-12(22)19-14)15(23)18-10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,18,23)(H2,19,20,21,22,24)
InChIKeySTZZFDTYXQXMMK-UHFFFAOYSA-N
XLogP2.25
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-2-benzylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885136
(5S)-N-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885216
(5S)-N-(3-bromophenyl)-2-ethylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884909
2-ethylsulfanyl-N-(3-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986561
N-(2-ethylphenyl)-2-ethylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986551
(5S)-2-benzylsulfanyl-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885156
(5R)-2-butylsulfanyl-4,7-dioxo-N-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885006
(5S)-N-(2-bromophenyl)-2-ethylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884907
(5R)-2-ethylsulfanyl-N-(2-fluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884914
N-(4-fluorophenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986524
N-(2,4-difluorophenyl)-2-ethylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986559
(5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885091

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 135986539) is 2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is CCSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1ccc(C)cc1)CC(=O)N2.
What is the InChIKey of 2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is STZZFDTYXQXMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-3-25-17-20-14-13(16(24)21-17)11(8-12(22)19-14)15(23)18-10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,18,23)(H2,19,20,21,22,24).
What are the key properties of 2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135986539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).