propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate

C16H17N3O3S — CID 136778723

IUPACpropyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2nc3c(c(=O)[nH]2)CSC3)cc1
InChIInChI=1S/C16H17N3O3S/c1-2-7-22-15(21)10-3-5-11(6-4-10)17-16-18-13-9-23-8-12(13)14(20)19-16/h3-6H,2,7-9H2,1H3,(H2,17,18,19,20)
InChIKeyHRHOVKOAVIXLCJ-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.83
Rot. Bonds5

About propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate

propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate (PubChem CID 136778723) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate
PubChem CID136778723
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Namepropyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2nc3c(c(=O)[nH]2)CSC3)cc1
InChIInChI=1S/C16H17N3O3S/c1-2-7-22-15(21)10-3-5-11(6-4-10)17-16-18-13-9-23-8-12(13)14(20)19-16/h3-6H,2,7-9H2,1H3,(H2,17,18,19,20)
InChIKeyHRHOVKOAVIXLCJ-UHFFFAOYSA-N
XLogP2.83
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate 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

methyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate
CID 136778871
propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate
CID 135749149
propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136778726
butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate
CID 136779116
propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136778729
2-(4-ethylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611961
butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136779106
propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430937
propyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate
CID 23412137
butyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
CID 136876723
ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
CID 135445475
propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate
CID 136685393

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate?
The IUPAC name of propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate (CID 136778723) is propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate?
The canonical SMILES for propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate is CCCOC(=O)c1ccc(Nc2nc3c(c(=O)[nH]2)CSC3)cc1.
What is the InChIKey of propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate?
The InChIKey is HRHOVKOAVIXLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-2-7-22-15(21)10-3-5-11(6-4-10)17-16-18-13-9-23-8-12(13)14(20)19-16/h3-6H,2,7-9H2,1H3,(H2,17,18,19,20).
What are the key properties of propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate?
propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate has a molecular weight of 331.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 136778723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).