(8-iodo-2-methylsulfanyl-9H-pyrrolo[3,2-h]quinazolin-7-yl) acetate

C13H10IN3O2S — CID 175293807

IUPAC(8-iodo-2-methylsulfanyl-9H-pyrrolo[3,2-h]quinazolin-7-yl) acetate
SMILESCSc1ncc2ccc3c(OC(C)=O)c(I)[nH]c3c2n1
InChIInChI=1S/C13H10IN3O2S/c1-6(18)19-11-8-4-3-7-5-15-13(20-2)17-9(7)10(8)16-12(11)14/h3-5,16H,1-2H3
InChIKeyNJWBSFAVYXJEHP-UHFFFAOYSA-N
MW399.21 g/mol
LogP3.36
Rot. Bonds2

About (8-iodo-2-methylsulfanyl-9H-pyrrolo[3,2-h]quinazolin-7-yl) acetate

(8-iodo-2-methylsulfanyl-9H-pyrrolo[3,2-h]quinazolin-7-yl) acetate (PubChem CID 175293807) has the molecular formula C13H10IN3O2S and a molecular weight of 399.21 g/mol. Its IUPAC name is (8-iodo-2-methylsulfanyl-9H-pyrrolo[3,2-h]quinazolin-7-yl) acetate.

Molecular Properties

Compound Name(8-iodo-2-methylsulfanyl-9H-pyrrolo[3,2-h]quinazolin-7-yl) acetate
PubChem CID175293807
Molecular FormulaC13H10IN3O2S
Molecular Weight399.21 g/mol
Exact Mass398.95
IUPAC Name(8-iodo-2-methylsulfanyl-9H-pyrrolo[3,2-h]quinazolin-7-yl) acetate
SMILESCSc1ncc2ccc3c(OC(C)=O)c(I)[nH]c3c2n1
InChIInChI=1S/C13H10IN3O2S/c1-6(18)19-11-8-4-3-7-5-15-13(20-2)17-9(7)10(8)16-12(11)14/h3-5,16H,1-2H3
InChIKeyNJWBSFAVYXJEHP-UHFFFAOYSA-N
XLogP3.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-iodo-2-methylsulfanyl-9H-pyrrolo[3,2-h]quinazolin-7-yl) acetate?
The IUPAC name of (8-iodo-2-methylsulfanyl-9H-pyrrolo[3,2-h]quinazolin-7-yl) acetate (CID 175293807) is (8-iodo-2-methylsulfanyl-9H-pyrrolo[3,2-h]quinazolin-7-yl) acetate.
What is the SMILES notation for (8-iodo-2-methylsulfanyl-9H-pyrrolo[3,2-h]quinazolin-7-yl) acetate?
The canonical SMILES for (8-iodo-2-methylsulfanyl-9H-pyrrolo[3,2-h]quinazolin-7-yl) acetate is CSc1ncc2ccc3c(OC(C)=O)c(I)[nH]c3c2n1.
What is the InChIKey of (8-iodo-2-methylsulfanyl-9H-pyrrolo[3,2-h]quinazolin-7-yl) acetate?
The InChIKey is NJWBSFAVYXJEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN3O2S/c1-6(18)19-11-8-4-3-7-5-15-13(20-2)17-9(7)10(8)16-12(11)14/h3-5,16H,1-2H3.
What are the key properties of (8-iodo-2-methylsulfanyl-9H-pyrrolo[3,2-h]quinazolin-7-yl) acetate?
(8-iodo-2-methylsulfanyl-9H-pyrrolo[3,2-h]quinazolin-7-yl) acetate has a molecular weight of 399.21 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-iodo-2-methylsulfanyl-9H-pyrrolo[3,2-h]quinazolin-7-yl) acetate is sourced from PubChem (CID 175293807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).