methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C16H13BrN2O3S2 — CID 2442831

IUPACmethyl 2-[(4-bromophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CSc3ccc(Br)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H13BrN2O3S2/c1-8-12-14(20)18-11(7-23-10-5-3-9(17)4-6-10)19-15(12)24-13(8)16(21)22-2/h3-6H,7H2,1-2H3,(H,18,19,20)
InChIKeyQPQCKWIATNPHEC-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.13
Rot. Bonds4

About methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2442831) has the molecular formula C16H13BrN2O3S2 and a molecular weight of 425.33 g/mol. Its IUPAC name is methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2442831
Molecular FormulaC16H13BrN2O3S2
Molecular Weight425.33 g/mol
Exact Mass423.96
IUPAC Namemethyl 2-[(4-bromophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CSc3ccc(Br)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H13BrN2O3S2/c1-8-12-14(20)18-11(7-23-10-5-3-9(17)4-6-10)19-15(12)24-13(8)16(21)22-2/h3-6H,7H2,1-2H3,(H,18,19,20)
InChIKeyQPQCKWIATNPHEC-UHFFFAOYSA-N
XLogP4.13
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2442831) is methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(CSc3ccc(Br)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QPQCKWIATNPHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3S2/c1-8-12-14(20)18-11(7-23-10-5-3-9(17)4-6-10)19-15(12)24-13(8)16(21)22-2/h3-6H,7H2,1-2H3,(H,18,19,20).
What are the key properties of methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 425.33 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2442831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).