methyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate

C17H17N3O4S2 — CID 44823661

IUPACmethyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOCCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3cccs3)nc21
InChIInChI=1S/C17H17N3O4S2/c1-23-7-4-6-20-14-13(15(21)19-17(20)25)10(16(22)24-2)9-11(18-14)12-5-3-8-26-12/h3,5,8-9H,4,6-7H2,1-2H3,(H,19,21,25)
InChIKeyUOGVNCYNEGIOJV-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.01
Rot. Bonds6

About methyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate

methyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 44823661) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID44823661
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Namemethyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOCCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3cccs3)nc21
InChIInChI=1S/C17H17N3O4S2/c1-23-7-4-6-20-14-13(15(21)19-17(20)25)10(16(22)24-2)9-11(18-14)12-5-3-8-26-12/h3,5,8-9H,4,6-7H2,1-2H3,(H,19,21,25)
InChIKeyUOGVNCYNEGIOJV-UHFFFAOYSA-N
XLogP3.01
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 44823703
methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 29096665
methyl 7-(1-ethylpyrazol-3-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 29091468
methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 29096443
methyl 1-(2-methoxyethyl)-7-(4-methylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 4804067
methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 44822075
1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 44823626
methyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 46318405
1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29091313
5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one
CID 29090691
5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29091328
1-(3-methoxypropyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbohydrazide
CID 82516554

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate (CID 44823661) is methyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate is COCCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3cccs3)nc21.
What is the InChIKey of methyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is UOGVNCYNEGIOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-23-7-4-6-20-14-13(15(21)19-17(20)25)10(16(22)24-2)9-11(18-14)12-5-3-8-26-12/h3,5,8-9H,4,6-7H2,1-2H3,(H,19,21,25).
What are the key properties of methyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 44823661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).