4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid

C22H18N4O3S — CID 10180290

IUPAC4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
SMILESCc1c(-c2ccc(CO)cc2)sc2c(N/N=C/c3ccc(C(=O)O)cc3)ncnc12
InChIInChI=1S/C22H18N4O3S/c1-13-18-20(30-19(13)16-6-4-15(11-27)5-7-16)21(24-12-23-18)26-25-10-14-2-8-17(9-3-14)22(28)29/h2-10,12,27H,11H2,1H3,(H,28,29)(H,23,24,26)/b25-10+
InChIKeyBTHVCHJFAXACNM-KIBLKLHPSA-N
MW418.48 g/mol
LogP4.30
Rot. Bonds6

About 4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid (PubChem CID 10180290) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
PubChem CID10180290
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
SMILESCc1c(-c2ccc(CO)cc2)sc2c(N/N=C/c3ccc(C(=O)O)cc3)ncnc12
InChIInChI=1S/C22H18N4O3S/c1-13-18-20(30-19(13)16-6-4-15(11-27)5-7-16)21(24-12-23-18)26-25-10-14-2-8-17(9-3-14)22(28)29/h2-10,12,27H,11H2,1H3,(H,28,29)(H,23,24,26)/b25-10+
InChIKeyBTHVCHJFAXACNM-KIBLKLHPSA-N
XLogP4.30
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid 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

4-[(E)-[[6-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10202153
4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10223767
4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 73033895
4-[(E)-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10201235
7-methyl-N-(pyridin-2-ylmethylideneamino)-6-thiophen-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 90734863
7-methyl-6-(2-phenylmethoxyphenyl)-N-(pyridin-3-ylmethylideneamino)thieno[3,2-d]pyrimidin-4-amine
CID 152768332
4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid
CID 45142933
4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
CID 90906572
methyl 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzoate
CID 6292670
4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 110536941
6-(2-chlorophenyl)-7-methyl-N-[(E)-thiophen-2-ylmethylideneamino]thieno[3,2-d]pyrimidin-4-amine
CID 10178109
N-[4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]acetamide
CID 6272660

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid (CID 10180290) is 4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid is Cc1c(-c2ccc(CO)cc2)sc2c(N/N=C/c3ccc(C(=O)O)cc3)ncnc12.
What is the InChIKey of 4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is BTHVCHJFAXACNM-KIBLKLHPSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-13-18-20(30-19(13)16-6-4-15(11-27)5-7-16)21(24-12-23-18)26-25-10-14-2-8-17(9-3-14)22(28)29/h2-10,12,27H,11H2,1H3,(H,28,29)(H,23,24,26)/b25-10+.
What are the key properties of 4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 418.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 10180290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).