(2-methylsulfanyl-6,9-dihydro-5H-pyrrolo[3,2-h]quinazolin-7-yl) acetate

C13H13N3O2S — CID 174776286

IUPAC(2-methylsulfanyl-6,9-dihydro-5H-pyrrolo[3,2-h]quinazolin-7-yl) acetate
SMILESCSc1ncc2c(n1)-c1[nH]cc(OC(C)=O)c1CC2
InChIInChI=1S/C13H13N3O2S/c1-7(17)18-10-6-14-12-9(10)4-3-8-5-15-13(19-2)16-11(8)12/h5-6,14H,3-4H2,1-2H3
InChIKeyVYZWZHBCPUNGMN-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.22
Rot. Bonds2

About (2-methylsulfanyl-6,9-dihydro-5H-pyrrolo[3,2-h]quinazolin-7-yl) acetate

(2-methylsulfanyl-6,9-dihydro-5H-pyrrolo[3,2-h]quinazolin-7-yl) acetate (PubChem CID 174776286) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is (2-methylsulfanyl-6,9-dihydro-5H-pyrrolo[3,2-h]quinazolin-7-yl) acetate.

Molecular Properties

Compound Name(2-methylsulfanyl-6,9-dihydro-5H-pyrrolo[3,2-h]quinazolin-7-yl) acetate
PubChem CID174776286
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name(2-methylsulfanyl-6,9-dihydro-5H-pyrrolo[3,2-h]quinazolin-7-yl) acetate
SMILESCSc1ncc2c(n1)-c1[nH]cc(OC(C)=O)c1CC2
InChIInChI=1S/C13H13N3O2S/c1-7(17)18-10-6-14-12-9(10)4-3-8-5-15-13(19-2)16-11(8)12/h5-6,14H,3-4H2,1-2H3
InChIKeyVYZWZHBCPUNGMN-UHFFFAOYSA-N
XLogP2.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-6,9-dihydro-5H-pyrrolo[3,2-h]quinazolin-7-yl) acetate?
The IUPAC name of (2-methylsulfanyl-6,9-dihydro-5H-pyrrolo[3,2-h]quinazolin-7-yl) acetate (CID 174776286) is (2-methylsulfanyl-6,9-dihydro-5H-pyrrolo[3,2-h]quinazolin-7-yl) acetate.
What is the SMILES notation for (2-methylsulfanyl-6,9-dihydro-5H-pyrrolo[3,2-h]quinazolin-7-yl) acetate?
The canonical SMILES for (2-methylsulfanyl-6,9-dihydro-5H-pyrrolo[3,2-h]quinazolin-7-yl) acetate is CSc1ncc2c(n1)-c1[nH]cc(OC(C)=O)c1CC2.
What is the InChIKey of (2-methylsulfanyl-6,9-dihydro-5H-pyrrolo[3,2-h]quinazolin-7-yl) acetate?
The InChIKey is VYZWZHBCPUNGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-7(17)18-10-6-14-12-9(10)4-3-8-5-15-13(19-2)16-11(8)12/h5-6,14H,3-4H2,1-2H3.
What are the key properties of (2-methylsulfanyl-6,9-dihydro-5H-pyrrolo[3,2-h]quinazolin-7-yl) acetate?
(2-methylsulfanyl-6,9-dihydro-5H-pyrrolo[3,2-h]quinazolin-7-yl) acetate has a molecular weight of 275.33 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-6,9-dihydro-5H-pyrrolo[3,2-h]quinazolin-7-yl) acetate is sourced from PubChem (CID 174776286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).