9-(azepan-3-yl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline

C17H20N4S — CID 141338717

IUPAC9-(azepan-3-yl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline
SMILESCSc1ncc2ccc3ccn(C4CCCCNC4)c3c2n1
InChIInChI=1S/C17H20N4S/c1-22-17-19-10-13-6-5-12-7-9-21(16(12)15(13)20-17)14-4-2-3-8-18-11-14/h5-7,9-10,14,18H,2-4,8,11H2,1H3
InChIKeyQAICQZQTJWSNGA-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.62
Rot. Bonds2

About 9-(azepan-3-yl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline

9-(azepan-3-yl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline (PubChem CID 141338717) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 9-(azepan-3-yl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline.

Molecular Properties

Compound Name9-(azepan-3-yl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline
PubChem CID141338717
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name9-(azepan-3-yl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline
SMILESCSc1ncc2ccc3ccn(C4CCCCNC4)c3c2n1
InChIInChI=1S/C17H20N4S/c1-22-17-19-10-13-6-5-12-7-9-21(16(12)15(13)20-17)14-4-2-3-8-18-11-14/h5-7,9-10,14,18H,2-4,8,11H2,1H3
InChIKeyQAICQZQTJWSNGA-UHFFFAOYSA-N
XLogP3.62
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(azepan-3-yl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline?
The IUPAC name of 9-(azepan-3-yl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline (CID 141338717) is 9-(azepan-3-yl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline.
What is the SMILES notation for 9-(azepan-3-yl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline?
The canonical SMILES for 9-(azepan-3-yl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline is CSc1ncc2ccc3ccn(C4CCCCNC4)c3c2n1.
What is the InChIKey of 9-(azepan-3-yl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline?
The InChIKey is QAICQZQTJWSNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-22-17-19-10-13-6-5-12-7-9-21(16(12)15(13)20-17)14-4-2-3-8-18-11-14/h5-7,9-10,14,18H,2-4,8,11H2,1H3.
What are the key properties of 9-(azepan-3-yl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline?
9-(azepan-3-yl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline has a molecular weight of 312.44 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(azepan-3-yl)-2-methylsulfanylpyrrolo[3,2-h]quinazoline is sourced from PubChem (CID 141338717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).