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

C18H17ClN4O3S — CID 135986646

IUPACN-(3-chloro-2-methylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESC=CCSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1cccc(Cl)c1C)CC(=O)N2
InChIInChI=1S/C18H17ClN4O3S/c1-3-7-27-18-22-15-14(17(26)23-18)10(8-13(24)21-15)16(25)20-12-6-4-5-11(19)9(12)2/h3-6,10H,1,7-8H2,2H3,(H,20,25)(H2,21,22,23,24,26)
InChIKeyXAIHNMGAJNZZGF-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.07
Rot. Bonds5

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

N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 135986646) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID135986646
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC NameN-(3-chloro-2-methylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESC=CCSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1cccc(Cl)c1C)CC(=O)N2
InChIInChI=1S/C18H17ClN4O3S/c1-3-7-27-18-22-15-14(17(26)23-18)10(8-13(24)21-15)16(25)20-12-6-4-5-11(19)9(12)2/h3-6,10H,1,7-8H2,2H3,(H,20,25)(H2,21,22,23,24,26)
InChIKeyXAIHNMGAJNZZGF-UHFFFAOYSA-N
XLogP3.07
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-N-(2-ethylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885108
(5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885091
(5R)-N-(2,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136860108
N-(2-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986720
(5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136860106
(5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884951
N-(2-ethylphenyl)-2-ethylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986551
(5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885178
(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
(5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885047
(5S)-5-(2-chlorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557112

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 135986646) is N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is C=CCSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1cccc(Cl)c1C)CC(=O)N2.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is XAIHNMGAJNZZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-3-7-27-18-22-15-14(17(26)23-18)10(8-13(24)21-15)16(25)20-12-6-4-5-11(19)9(12)2/h3-6,10H,1,7-8H2,2H3,(H,20,25)(H2,21,22,23,24,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 404.88 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135986646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).