propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate

C16H14ClN3O2S — CID 82066170

IUPACpropyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2nc(Cl)nc3sccc23)cc1
InChIInChI=1S/C16H14ClN3O2S/c1-2-8-22-15(21)10-3-5-11(6-4-10)18-13-12-7-9-23-14(12)20-16(17)19-13/h3-7,9H,2,8H2,1H3,(H,18,19,20)
InChIKeyYUDHXASZPVVNPR-UHFFFAOYSA-N
MW347.83 g/mol
LogP4.66
Rot. Bonds5

About propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate

propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 82066170) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate
PubChem CID82066170
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Namepropyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2nc(Cl)nc3sccc23)cc1
InChIInChI=1S/C16H14ClN3O2S/c1-2-8-22-15(21)10-3-5-11(6-4-10)18-13-12-7-9-23-14(12)20-16(17)19-13/h3-7,9H,2,8H2,1H3,(H,18,19,20)
InChIKeyYUDHXASZPVVNPR-UHFFFAOYSA-N
XLogP4.66
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate with MolForge

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Related Compounds

4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 82066162
butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate
CID 22693003
methyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 93214104
methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate
CID 2453988
5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid
CID 93214091
propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430937
1-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutan-2-ol
CID 103322549
propyl 4-(1,3-thiazol-5-ylmethylamino)benzoate
CID 62760898
[2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid
CID 155415470
3-[[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]hexan-1-ol
CID 114145573
propyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate
CID 23412137
methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate
CID 177316720

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The IUPAC name of propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate (CID 82066170) is propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate is CCCOC(=O)c1ccc(Nc2nc(Cl)nc3sccc23)cc1.
What is the InChIKey of propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The InChIKey is YUDHXASZPVVNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-2-8-22-15(21)10-3-5-11(6-4-10)18-13-12-7-9-23-14(12)20-16(17)19-13/h3-7,9H,2,8H2,1H3,(H,18,19,20).
What are the key properties of propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 347.83 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 82066170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).