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

C14H13N3O3S — CID 136778871

IUPACmethyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3c(c(=O)[nH]2)CSC3)cc1
InChIInChI=1S/C14H13N3O3S/c1-20-13(19)8-2-4-9(5-3-8)15-14-16-11-7-21-6-10(11)12(18)17-14/h2-5H,6-7H2,1H3,(H2,15,16,17,18)
InChIKeyDCPFGGTYDRBNPI-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.05
Rot. Bonds3

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

methyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate (PubChem CID 136778871) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate
PubChem CID136778871
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Namemethyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3c(c(=O)[nH]2)CSC3)cc1
InChIInChI=1S/C14H13N3O3S/c1-20-13(19)8-2-4-9(5-3-8)15-14-16-11-7-21-6-10(11)12(18)17-14/h2-5H,6-7H2,1H3,(H2,15,16,17,18)
InChIKeyDCPFGGTYDRBNPI-UHFFFAOYSA-N
XLogP2.05
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate
CID 136778723
methyl 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoate
CID 110435280
2-(2-ethylanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136779495
methyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 135634741
2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136779279
methyl 4-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 135561064
methyl 4-[[6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]amino]benzoate
CID 82563265
2-[2-(4-fluorophenyl)ethylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136780325
2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136965770
2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136965768
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate
CID 136779116

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate?
The IUPAC name of methyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate (CID 136778871) is methyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate is COC(=O)c1ccc(Nc2nc3c(c(=O)[nH]2)CSC3)cc1.
What is the InChIKey of methyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate?
The InChIKey is DCPFGGTYDRBNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-20-13(19)8-2-4-9(5-3-8)15-14-16-11-7-21-6-10(11)12(18)17-14/h2-5H,6-7H2,1H3,(H2,15,16,17,18).
What are the key properties of methyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate?
methyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate has a molecular weight of 303.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 136778871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).