3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C16H10N2O5S-2 — CID 7710170

IUPAC3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)[O-])sc2ncn(Cc3ccc(C(=O)[O-])cc3)c(=O)c12
InChIInChI=1S/C16H12N2O5S/c1-8-11-13(24-12(8)16(22)23)17-7-18(14(11)19)6-9-2-4-10(5-3-9)15(20)21/h2-5,7H,6H2,1H3,(H,20,21)(H,22,23)/p-2
InChIKeyXBMBCZPKDHRIRN-UHFFFAOYSA-L
MW342.33 g/mol
LogP-0.46
Rot. Bonds4

About 3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7710170) has the molecular formula C16H10N2O5S-2 and a molecular weight of 342.33 g/mol. Its IUPAC name is 3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID7710170
Molecular FormulaC16H10N2O5S-2
Molecular Weight342.33 g/mol
Exact Mass342.03
IUPAC Name3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)[O-])sc2ncn(Cc3ccc(C(=O)[O-])cc3)c(=O)c12
InChIInChI=1S/C16H12N2O5S/c1-8-11-13(24-12(8)16(22)23)17-7-18(14(11)19)6-9-2-4-10(5-3-9)15(20)21/h2-5,7H,6H2,1H3,(H,20,21)(H,22,23)/p-2
InChIKeyXBMBCZPKDHRIRN-UHFFFAOYSA-L
XLogP-0.46
TPSA115.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411143
3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 39103381
5-methyl-3-[(4-nitrophenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411090
ethyl 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 38924545
ethyl 5-methyl-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 4281945
propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40824395
3-benzyl-N-ethyl-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 110498125
3-[(4-ethylphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 734927
3-benzyl-N-[(4-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496565
3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 110498106
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860136

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 7710170) is 3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)[O-])sc2ncn(Cc3ccc(C(=O)[O-])cc3)c(=O)c12.
What is the InChIKey of 3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XBMBCZPKDHRIRN-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H12N2O5S/c1-8-11-13(24-12(8)16(22)23)17-7-18(14(11)19)6-9-2-4-10(5-3-9)15(20)21/h2-5,7H,6H2,1H3,(H,20,21)(H,22,23)/p-2.
What are the key properties of 3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 342.33 g/mol, XLogP of -0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7710170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).