tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate

C19H21N3O4S — CID 118016369

IUPACtert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)sc2[nH]c(=O)n(CCc3cccnc3)c(=O)c12
InChIInChI=1S/C19H21N3O4S/c1-11-13-15(27-14(11)17(24)26-19(2,3)4)21-18(25)22(16(13)23)9-7-12-6-5-8-20-10-12/h5-6,8,10H,7,9H2,1-4H3,(H,21,25)
InChIKeyDGMVTCWPZFATTH-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate

tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 118016369) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID118016369
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Nametert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)sc2[nH]c(=O)n(CCc3cccnc3)c(=O)c12
InChIInChI=1S/C19H21N3O4S/c1-11-13-15(27-14(11)17(24)26-19(2,3)4)21-18(25)22(16(13)23)9-7-12-6-5-8-20-10-12/h5-6,8,10H,7,9H2,1-4H3,(H,21,25)
InChIKeyDGMVTCWPZFATTH-UHFFFAOYSA-N
XLogP2.65
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 118016369) is tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC(C)(C)C)sc2[nH]c(=O)n(CCc3cccnc3)c(=O)c12.
What is the InChIKey of tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DGMVTCWPZFATTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-11-13-15(27-14(11)17(24)26-19(2,3)4)21-18(25)22(16(13)23)9-7-12-6-5-8-20-10-12/h5-6,8,10H,7,9H2,1-4H3,(H,21,25).
What are the key properties of tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118016369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).