methyl 3-amino-2-[(2-cyanophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C17H14N4O3S2 — CID 4613804

IUPACmethyl 3-amino-2-[(2-cyanophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(SCc3ccccc3C#N)n(N)c(=O)c2c1C
InChIInChI=1S/C17H14N4O3S2/c1-9-12-14(26-13(9)16(23)24-2)20-17(21(19)15(12)22)25-8-11-6-4-3-5-10(11)7-18/h3-6H,8,19H2,1-2H3
InChIKeyZKGVZDXUYIJUED-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.43
Rot. Bonds4

About methyl 3-amino-2-[(2-cyanophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

methyl 3-amino-2-[(2-cyanophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4613804) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is methyl 3-amino-2-[(2-cyanophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(2-cyanophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4613804
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC Namemethyl 3-amino-2-[(2-cyanophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(SCc3ccccc3C#N)n(N)c(=O)c2c1C
InChIInChI=1S/C17H14N4O3S2/c1-9-12-14(26-13(9)16(23)24-2)20-17(21(19)15(12)22)25-8-11-6-4-3-5-10(11)7-18/h3-6H,8,19H2,1-2H3
InChIKeyZKGVZDXUYIJUED-UHFFFAOYSA-N
XLogP2.43
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(2-cyanophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-amino-2-[(2-cyanophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 4613804) is methyl 3-amino-2-[(2-cyanophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-amino-2-[(2-cyanophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-amino-2-[(2-cyanophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(SCc3ccccc3C#N)n(N)c(=O)c2c1C.
What is the InChIKey of methyl 3-amino-2-[(2-cyanophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZKGVZDXUYIJUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c1-9-12-14(26-13(9)16(23)24-2)20-17(21(19)15(12)22)25-8-11-6-4-3-5-10(11)7-18/h3-6H,8,19H2,1-2H3.
What are the key properties of methyl 3-amino-2-[(2-cyanophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
methyl 3-amino-2-[(2-cyanophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 386.46 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(2-cyanophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4613804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).