(7Z)-7-benzylidene-5-methoxy-2-methylsulfanyl-4-pyrrolidin-1-yl-5H-furo[3,4-d]pyrimidine

C19H21N3O2S — CID 25052944

IUPAC(7Z)-7-benzylidene-5-methoxy-2-methylsulfanyl-4-pyrrolidin-1-yl-5H-furo[3,4-d]pyrimidine
SMILESCOC1O/C(=C\c2ccccc2)c2nc(SC)nc(N3CCCC3)c21
InChIInChI=1S/C19H21N3O2S/c1-23-18-15-16(14(24-18)12-13-8-4-3-5-9-13)20-19(25-2)21-17(15)22-10-6-7-11-22/h3-5,8-9,12,18H,6-7,10-11H2,1-2H3/b14-12-
InChIKeyHPWULTMNHNEPTB-OWBHPGMISA-N
MW355.46 g/mol
LogP3.97
Rot. Bonds4

About (7Z)-7-benzylidene-5-methoxy-2-methylsulfanyl-4-pyrrolidin-1-yl-5H-furo[3,4-d]pyrimidine

(7Z)-7-benzylidene-5-methoxy-2-methylsulfanyl-4-pyrrolidin-1-yl-5H-furo[3,4-d]pyrimidine (PubChem CID 25052944) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (7Z)-7-benzylidene-5-methoxy-2-methylsulfanyl-4-pyrrolidin-1-yl-5H-furo[3,4-d]pyrimidine.

Molecular Properties

Compound Name(7Z)-7-benzylidene-5-methoxy-2-methylsulfanyl-4-pyrrolidin-1-yl-5H-furo[3,4-d]pyrimidine
PubChem CID25052944
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(7Z)-7-benzylidene-5-methoxy-2-methylsulfanyl-4-pyrrolidin-1-yl-5H-furo[3,4-d]pyrimidine
SMILESCOC1O/C(=C\c2ccccc2)c2nc(SC)nc(N3CCCC3)c21
InChIInChI=1S/C19H21N3O2S/c1-23-18-15-16(14(24-18)12-13-8-4-3-5-9-13)20-19(25-2)21-17(15)22-10-6-7-11-22/h3-5,8-9,12,18H,6-7,10-11H2,1-2H3/b14-12-
InChIKeyHPWULTMNHNEPTB-OWBHPGMISA-N
XLogP3.97
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7Z)-7-benzylidene-5-methoxy-2-methylsulfanyl-4-pyrrolidin-1-yl-5H-furo[3,4-d]pyrimidine?
The IUPAC name of (7Z)-7-benzylidene-5-methoxy-2-methylsulfanyl-4-pyrrolidin-1-yl-5H-furo[3,4-d]pyrimidine (CID 25052944) is (7Z)-7-benzylidene-5-methoxy-2-methylsulfanyl-4-pyrrolidin-1-yl-5H-furo[3,4-d]pyrimidine.
What is the SMILES notation for (7Z)-7-benzylidene-5-methoxy-2-methylsulfanyl-4-pyrrolidin-1-yl-5H-furo[3,4-d]pyrimidine?
The canonical SMILES for (7Z)-7-benzylidene-5-methoxy-2-methylsulfanyl-4-pyrrolidin-1-yl-5H-furo[3,4-d]pyrimidine is COC1O/C(=C\c2ccccc2)c2nc(SC)nc(N3CCCC3)c21.
What is the InChIKey of (7Z)-7-benzylidene-5-methoxy-2-methylsulfanyl-4-pyrrolidin-1-yl-5H-furo[3,4-d]pyrimidine?
The InChIKey is HPWULTMNHNEPTB-OWBHPGMISA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-23-18-15-16(14(24-18)12-13-8-4-3-5-9-13)20-19(25-2)21-17(15)22-10-6-7-11-22/h3-5,8-9,12,18H,6-7,10-11H2,1-2H3/b14-12-.
What are the key properties of (7Z)-7-benzylidene-5-methoxy-2-methylsulfanyl-4-pyrrolidin-1-yl-5H-furo[3,4-d]pyrimidine?
(7Z)-7-benzylidene-5-methoxy-2-methylsulfanyl-4-pyrrolidin-1-yl-5H-furo[3,4-d]pyrimidine has a molecular weight of 355.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-benzylidene-5-methoxy-2-methylsulfanyl-4-pyrrolidin-1-yl-5H-furo[3,4-d]pyrimidine is sourced from PubChem (CID 25052944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).