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

C19H20N4O3S — CID 136885108

IUPAC(5S)-N-(2-ethylphenyl)-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@@H](C(=O)Nc1ccccc1CC)CC(=O)N2
InChIInChI=1S/C19H20N4O3S/c1-3-9-27-19-22-16-15(18(26)23-19)12(10-14(24)21-16)17(25)20-13-8-6-5-7-11(13)4-2/h3,5-8,12H,1,4,9-10H2,2H3,(H,20,25)(H2,21,22,23,24,26)/t12-/m0/s1
InChIKeyNNZVHIOHCCWVHP-LBPRGKRZSA-N
MW384.46 g/mol
LogP2.67
Rot. Bonds6

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

(5S)-N-(2-ethylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136885108) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is (5S)-N-(2-ethylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(2-ethylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136885108
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name(5S)-N-(2-ethylphenyl)-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@@H](C(=O)Nc1ccccc1CC)CC(=O)N2
InChIInChI=1S/C19H20N4O3S/c1-3-9-27-19-22-16-15(18(26)23-19)12(10-14(24)21-16)17(25)20-13-8-6-5-7-11(13)4-2/h3,5-8,12H,1,4,9-10H2,2H3,(H,20,25)(H2,21,22,23,24,26)/t12-/m0/s1
InChIKeyNNZVHIOHCCWVHP-LBPRGKRZSA-N
XLogP2.67
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.67
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

N-(2-ethylphenyl)-2-ethylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986551
(5R)-N-(2-ethylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884875
N-(2-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986686
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
(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
(5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885091
N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986678
(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-(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

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2-ethylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-N-(2-ethylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136885108) is (5S)-N-(2-ethylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-N-(2-ethylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-N-(2-ethylphenyl)-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@@H](C(=O)Nc1ccccc1CC)CC(=O)N2.
What is the InChIKey of (5S)-N-(2-ethylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is NNZVHIOHCCWVHP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-3-9-27-19-22-16-15(18(26)23-19)12(10-14(24)21-16)17(25)20-13-8-6-5-7-11(13)4-2/h3,5-8,12H,1,4,9-10H2,2H3,(H,20,25)(H2,21,22,23,24,26)/t12-/m0/s1.
What are the key properties of (5S)-N-(2-ethylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-N-(2-ethylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(2-ethylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136885108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).