methyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C20H22N4O5S2 — CID 6622174

IUPACmethyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCC(Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C20H22N4O5S2/c1-5-13(16(25)22-11-7-6-8-12(9-11)28-3)30-20-23-17-14(18(26)24(20)21)10(2)15(31-17)19(27)29-4/h6-9,13H,5,21H2,1-4H3,(H,22,25)
InChIKeyDRUREMQEXRRAGU-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.78
Rot. Bonds7

About methyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

methyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 6622174) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID6622174
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC Namemethyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCC(Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C20H22N4O5S2/c1-5-13(16(25)22-11-7-6-8-12(9-11)28-3)30-20-23-17-14(18(26)24(20)21)10(2)15(31-17)19(27)29-4/h6-9,13H,5,21H2,1-4H3,(H,22,25)
InChIKeyDRUREMQEXRRAGU-UHFFFAOYSA-N
XLogP2.78
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-amino-2-[(2S)-1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 92662099
ethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 92694728
N-(3-methoxyphenyl)-2-(4-methylphenyl)sulfanylbutanamide
CID 23743067
methyl 3-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 46254739
N-(3-methoxyphenyl)-2-phenylsulfanylbutanamide
CID 23886285
N-carbamoyl-2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 4990630
2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 1021192
3-ethyl-N-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5142859
N-(ethylcarbamoyl)-2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 3942794
ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 10592325
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 55448776
2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 2396290

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 6622174) is methyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCC(Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N)C(=O)Nc1cccc(OC)c1.
What is the InChIKey of methyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DRUREMQEXRRAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-5-13(16(25)22-11-7-6-8-12(9-11)28-3)30-20-23-17-14(18(26)24(20)21)10(2)15(31-17)19(27)29-4/h6-9,13H,5,21H2,1-4H3,(H,22,25).
What are the key properties of methyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
methyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 6622174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).