methyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C18H21N3O3S2 — CID 137248450

IUPACmethyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCSc1nc2c(c(=O)[nH]1)C(c1cccs1)C(C(=O)OC)C(C)=N2
InChIInChI=1S/C18H21N3O3S2/c1-4-5-8-26-18-20-15-14(16(22)21-18)13(11-7-6-9-25-11)12(10(2)19-15)17(23)24-3/h6-7,9,12-13H,4-5,8H2,1-3H3,(H,20,21,22)
InChIKeyNNEUSBVXFPEUSY-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.75
Rot. Bonds6

About methyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

methyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 137248450) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is methyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID137248450
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Namemethyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCSc1nc2c(c(=O)[nH]1)C(c1cccs1)C(C(=O)OC)C(C)=N2
InChIInChI=1S/C18H21N3O3S2/c1-4-5-8-26-18-20-15-14(16(22)21-18)13(11-7-6-9-25-11)12(10(2)19-15)17(23)24-3/h6-7,9,12-13H,4-5,8H2,1-3H3,(H,20,21,22)
InChIKeyNNEUSBVXFPEUSY-UHFFFAOYSA-N
XLogP3.75
TPSA84.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

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
propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 137248641
ethyl 3,6-dimethyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 91149563
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135517189
(5S)-2-butylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593250
methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960435
8,8-dimethyl-2-pentylsulfanyl-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712366
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-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135658005
ethyl (4S,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6971718
ethyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6971721
7-methyl-6-(2-methylpropanoyl)-2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135703457

Frequently Asked Questions

What is the IUPAC name of methyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 137248450) is methyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCCCSc1nc2c(c(=O)[nH]1)C(c1cccs1)C(C(=O)OC)C(C)=N2.
What is the InChIKey of methyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NNEUSBVXFPEUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-4-5-8-26-18-20-15-14(16(22)21-18)13(11-7-6-9-25-11)12(10(2)19-15)17(23)24-3/h6-7,9,12-13H,4-5,8H2,1-3H3,(H,20,21,22).
What are the key properties of methyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
methyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 391.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,6-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 137248450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).