2,4-dioxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C15H10N6O4S — CID 91496839

IUPAC2,4-dioxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2c(=O)n(Cc3ccc(-c4nn[nH]n4)cc3)c(=O)[nH]c2s1
InChIInChI=1S/C15H10N6O4S/c22-13-9-5-10(14(23)24)26-12(9)16-15(25)21(13)6-7-1-3-8(4-2-7)11-17-19-20-18-11/h1-5H,6H2,(H,16,25)(H,23,24)(H,17,18,19,20)
InChIKeyOCXTULDYZZRQLK-UHFFFAOYSA-N
MW370.35 g/mol
LogP0.68
Rot. Bonds4

About 2,4-dioxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid

2,4-dioxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 91496839) has the molecular formula C15H10N6O4S and a molecular weight of 370.35 g/mol. Its IUPAC name is 2,4-dioxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID91496839
Molecular FormulaC15H10N6O4S
Molecular Weight370.35 g/mol
Exact Mass370.05
IUPAC Name2,4-dioxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2c(=O)n(Cc3ccc(-c4nn[nH]n4)cc3)c(=O)[nH]c2s1
InChIInChI=1S/C15H10N6O4S/c22-13-9-5-10(14(23)24)26-12(9)16-15(25)21(13)6-7-1-3-8(4-2-7)11-17-19-20-18-11/h1-5H,6H2,(H,16,25)(H,23,24)(H,17,18,19,20)
InChIKeyOCXTULDYZZRQLK-UHFFFAOYSA-N
XLogP0.68
TPSA146.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[3-(2H-tetrazol-5-yl)carbazol-9-yl]methyl]benzamide
CID 91473451
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CID 173336487
5-[4-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]-2H-tetrazole
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CID 19802471
1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone
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4-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
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(2S)-2-amino-3-[4-(2H-tetrazol-5-yl)phenyl]propanoic acid
CID 69315806
5-but-1-ynyl-2-propanoyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2,4-dioxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 91496839) is 2,4-dioxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2,4-dioxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2c(=O)n(Cc3ccc(-c4nn[nH]n4)cc3)c(=O)[nH]c2s1.
What is the InChIKey of 2,4-dioxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is OCXTULDYZZRQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O4S/c22-13-9-5-10(14(23)24)26-12(9)16-15(25)21(13)6-7-1-3-8(4-2-7)11-17-19-20-18-11/h1-5H,6H2,(H,16,25)(H,23,24)(H,17,18,19,20).
What are the key properties of 2,4-dioxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2,4-dioxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 370.35 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 91496839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).