prop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C20H23N3O3S2 — CID 135815919

IUPACprop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@H]1c1cccs1
InChIInChI=1S/C20H23N3O3S2/c1-4-6-10-28-20-22-17-16(18(24)23-20)15(13-8-7-11-27-13)14(12(3)21-17)19(25)26-9-5-2/h5,7-8,11,15H,2,4,6,9-10H2,1,3H3,(H2,21,22,23,24)/t15-/m0/s1
InChIKeyWRZFIGASLPIXLQ-HNNXBMFYSA-N
MW417.56 g/mol
LogP4.28
Rot. Bonds8

About prop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

prop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135815919) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is prop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135815919
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Nameprop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@H]1c1cccs1
InChIInChI=1S/C20H23N3O3S2/c1-4-6-10-28-20-22-17-16(18(24)23-20)15(13-8-7-11-27-13)14(12(3)21-17)19(25)26-9-5-2/h5,7-8,11,15H,2,4,6,9-10H2,1,3H3,(H2,21,22,23,24)/t15-/m0/s1
InChIKeyWRZFIGASLPIXLQ-HNNXBMFYSA-N
XLogP4.28
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (5R)-7-methyl-5-(3-methylthiophen-2-yl)-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135811641
propan-2-yl (5R)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135935447
prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135658016
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135517189
ethyl (5R)-2-butylsulfanyl-7-methyl-5-(2-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136762010
ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135658005
propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135657984
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135755828
ethyl 2-butylsulfanyl-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135703451
ethyl (5S)-2-butylsulfanyl-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135815888
prop-2-enyl 5-(3-fluorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135657940
ethyl 2-butylsulfanyl-5-(3-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135892652

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135815919) is prop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@H]1c1cccs1.
What is the InChIKey of prop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WRZFIGASLPIXLQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-4-6-10-28-20-22-17-16(18(24)23-20)15(13-8-7-11-27-13)14(12(3)21-17)19(25)26-9-5-2/h5,7-8,11,15H,2,4,6,9-10H2,1,3H3,(H2,21,22,23,24)/t15-/m0/s1.
What are the key properties of prop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
prop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 417.56 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135815919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).