3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid

C19H13N3O2S — CID 693084

IUPAC3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncnc3sc(-c4ccccc4)cc23)c1
InChIInChI=1S/C19H13N3O2S/c23-19(24)13-7-4-8-14(9-13)22-17-15-10-16(12-5-2-1-3-6-12)25-18(15)21-11-20-17/h1-11H,(H,23,24)(H,20,21,22)
InChIKeyHKDXQXQGYQOLOD-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.80
Rot. Bonds4

About 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid

3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 693084) has the molecular formula C19H13N3O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID693084
Molecular FormulaC19H13N3O2S
Molecular Weight347.40 g/mol
Exact Mass347.07
IUPAC Name3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncnc3sc(-c4ccccc4)cc23)c1
InChIInChI=1S/C19H13N3O2S/c23-19(24)13-7-4-8-14(9-13)22-17-15-10-16(12-5-2-1-3-6-12)25-18(15)21-11-20-17/h1-11H,(H,23,24)(H,20,21,22)
InChIKeyHKDXQXQGYQOLOD-UHFFFAOYSA-N
XLogP4.80
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoic acid
CID 2384232
Thienopyrimidine deriv. 25
CID 6540002
Methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate
CID 2453988
4-(4-Fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 118242667
2-{7-Thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}benzoic acid
CID 2415319
3-[(5-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid hydrochloride
CID 709210
2-[[2-(7-Thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid
CID 1180754
4-[[5-(4-Methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1189380
3-[[5-(4-Methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1189381
4-[[5-(4-Chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1191479
3-[2-(2-Isopropyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)-acetylamino]-benzoic acid
CID 1468067
4-(4-Benzylpiperidino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 1478199

Frequently Asked Questions

What is the IUPAC name of 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (CID 693084) is 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2ncnc3sc(-c4ccccc4)cc23)c1.
What is the InChIKey of 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is HKDXQXQGYQOLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2S/c23-19(24)13-7-4-8-14(9-13)22-17-15-10-16(12-5-2-1-3-6-12)25-18(15)21-11-20-17/h1-11H,(H,23,24)(H,20,21,22).
What are the key properties of 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 347.40 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 693084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).