methyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C18H18N4O4S2 — CID 6622203

IUPACmethyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(SCC(=O)N(C)c3ccccc3)n(N)c(=O)c2c1C
InChIInChI=1S/C18H18N4O4S2/c1-10-13-15(28-14(10)17(25)26-3)20-18(22(19)16(13)24)27-9-12(23)21(2)11-7-5-4-6-8-11/h4-8H,9,19H2,1-3H3
InChIKeyBFRMZLWJAUDOQV-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.02
Rot. Bonds5

About methyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

methyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 6622203) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID6622203
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Namemethyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(SCC(=O)N(C)c3ccccc3)n(N)c(=O)c2c1C
InChIInChI=1S/C18H18N4O4S2/c1-10-13-15(28-14(10)17(25)26-3)20-18(22(19)16(13)24)27-9-12(23)21(2)11-7-5-4-6-8-11/h4-8H,9,19H2,1-3H3
InChIKeyBFRMZLWJAUDOQV-UHFFFAOYSA-N
XLogP2.02
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Methyl 3-amino-5-methyl-2-[(2-methylbenzyl)thio]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 4420118
Methyl 3-amino-2-{[1-(butylcarbamoyl)propyl]sulfanyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 4420121
Methyl 3-amino-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4420122
Methyl 3-amino-2-[(2-cyanobenzyl)thio]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 4613804
Diethyl 3-methyl-5-(2-((4-oxo-3-(p-tolyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamido)thiophene-2,4-dicarboxylate
CID 2155204
ethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 118713829
Methyl 3-amino-2-{[1-(diethylcarbamoyl)propyl]sulfanyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 4419918
Ethyl 3-{[(2-fluorophenyl)carbamoyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 1078243
Diethyl 5-(2-((3-(4-fluorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamido)-3-methylthiophene-2,4-dicarboxylate
CID 2155392
Pentyl 2-[(6-ethyl-6-methyl-4-oxo-3-phenyl-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-2-yl)sulfanyl]acetate
CID 3761736
Ethyl 5-methyl-3-{[(3-methylphenyl)carbamoyl]methyl}-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 7284191
Methyl 2-{[6,6-dimethyl-3-(2-methylphenyl)-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-D]pyrimidin-2-YL]sulfanyl}acetate
CID 1385444

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 6622203) is methyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(SCC(=O)N(C)c3ccccc3)n(N)c(=O)c2c1C.
What is the InChIKey of methyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BFRMZLWJAUDOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-10-13-15(28-14(10)17(25)26-3)20-18(22(19)16(13)24)27-9-12(23)21(2)11-7-5-4-6-8-11/h4-8H,9,19H2,1-3H3.
What are the key properties of methyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
methyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 6622203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).