3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid

C19H14N2O3S2 — CID 28895602

IUPAC3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
SMILESCc1nc2scc(-c3cccs3)c2c(=O)n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C19H14N2O3S2/c1-11-20-17-16(14(10-26-17)15-6-3-7-25-15)18(22)21(11)9-12-4-2-5-13(8-12)19(23)24/h2-8,10H,9H2,1H3,(H,23,24)
InChIKeyUDDBBDMVBACGQN-UHFFFAOYSA-N
MW382.47 g/mol
LogP4.24
Rot. Bonds4

About 3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid

3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid (PubChem CID 28895602) has the molecular formula C19H14N2O3S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
PubChem CID28895602
Molecular FormulaC19H14N2O3S2
Molecular Weight382.47 g/mol
Exact Mass382.04
IUPAC Name3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
SMILESCc1nc2scc(-c3cccs3)c2c(=O)n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C19H14N2O3S2/c1-11-20-17-16(14(10-26-17)15-6-3-7-25-15)18(22)21(11)9-12-4-2-5-13(8-12)19(23)24/h2-8,10H,9H2,1H3,(H,23,24)
InChIKeyUDDBBDMVBACGQN-UHFFFAOYSA-N
XLogP4.24
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid with MolForge

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Related Compounds

5-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid
CID 28895853
2-(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 2513473
2-(4-oxo-2-propan-2-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898499
2-(4-oxo-2-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898565
3-(2-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28900124
3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
CID 17409844
3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid
CID 82222339
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 30591342
3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 7729554
2-[2-[(4-methylpiperidin-1-yl)methyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]acetamide
CID 8883033
3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895639
3-ethyl-2-piperazin-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 39163694

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid (CID 28895602) is 3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid is Cc1nc2scc(-c3cccs3)c2c(=O)n1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
The InChIKey is UDDBBDMVBACGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S2/c1-11-20-17-16(14(10-26-17)15-6-3-7-25-15)18(22)21(11)9-12-4-2-5-13(8-12)19(23)24/h2-8,10H,9H2,1H3,(H,23,24).
What are the key properties of 3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid has a molecular weight of 382.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 28895602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).