ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C19H16BrN3O3S2 — CID 4172834

IUPACethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC#N)n(Cc3cccc(Br)c3)c(=O)c2c1C
InChIInChI=1S/C19H16BrN3O3S2/c1-3-26-18(25)15-11(2)14-16(28-15)22-19(27-8-7-21)23(17(14)24)10-12-5-4-6-13(20)9-12/h4-6,9H,3,8,10H2,1-2H3
InChIKeyQQJPWKACVBCRPX-UHFFFAOYSA-N
MW478.39 g/mol
LogP4.37
Rot. Bonds6

About ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4172834) has the molecular formula C19H16BrN3O3S2 and a molecular weight of 478.39 g/mol. Its IUPAC name is ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4172834
Molecular FormulaC19H16BrN3O3S2
Molecular Weight478.39 g/mol
Exact Mass476.98
IUPAC Nameethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC#N)n(Cc3cccc(Br)c3)c(=O)c2c1C
InChIInChI=1S/C19H16BrN3O3S2/c1-3-26-18(25)15-11(2)14-16(28-15)22-19(27-8-7-21)23(17(14)24)10-12-5-4-6-13(20)9-12/h4-6,9H,3,8,10H2,1-2H3
InChIKeyQQJPWKACVBCRPX-UHFFFAOYSA-N
XLogP4.37
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 4172834) is ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCC#N)n(Cc3cccc(Br)c3)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QQJPWKACVBCRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3S2/c1-3-26-18(25)15-11(2)14-16(28-15)22-19(27-8-7-21)23(17(14)24)10-12-5-4-6-13(20)9-12/h4-6,9H,3,8,10H2,1-2H3.
What are the key properties of ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 478.39 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4172834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).