[2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C16H15N3O5S — CID 7625437

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2sc(C(=O)OCC(=O)NCc3ccco3)c(C)c2c(=O)[nH]1
InChIInChI=1S/C16H15N3O5S/c1-8-12-14(21)18-9(2)19-15(12)25-13(8)16(22)24-7-11(20)17-6-10-4-3-5-23-10/h3-5H,6-7H2,1-2H3,(H,17,20)(H,18,19,21)
InChIKeySFQJJHWBTZKTRB-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.67
Rot. Bonds5

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7625437) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID7625437
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2sc(C(=O)OCC(=O)NCc3ccco3)c(C)c2c(=O)[nH]1
InChIInChI=1S/C16H15N3O5S/c1-8-12-14(21)18-9(2)19-15(12)25-13(8)16(22)24-7-11(20)17-6-10-4-3-5-23-10/h3-5H,6-7H2,1-2H3,(H,17,20)(H,18,19,21)
InChIKeySFQJJHWBTZKTRB-UHFFFAOYSA-N
XLogP1.67
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 7625437) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1nc2sc(C(=O)OCC(=O)NCc3ccco3)c(C)c2c(=O)[nH]1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SFQJJHWBTZKTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-8-12-14(21)18-9(2)19-15(12)25-13(8)16(22)24-7-11(20)17-6-10-4-3-5-23-10/h3-5H,6-7H2,1-2H3,(H,17,20)(H,18,19,21).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 361.38 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7625437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).