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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Related Compounds

8-methylsulfanyl-2-(piperidin-4-ylmethyl)pyrazolo[4,3-h]quinazoline
CID 141335519
5-bromo-2-methylsulfanyl-N-[(3S)-piperidin-3-yl]pyrimidin-4-amine
CID 58177241
2-methylsulfanyl-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine
CID 71643313
7-chloro-1-pyrrolidin-3-ylindole
CID 84751020
2-methylsulfanyl-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;hydrochloride
CID 71643312
3-(2-methylimidazol-1-yl)piperidine;dihydrochloride
CID 54592668
3-(azepan-3-yl)-6-fluoroquinazolin-4-one
CID 117263920
2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidine
CID 135368243
8-methylsulfanyl-2-(piperidin-4-ylmethyl)pyrazolo[4,3-h]quinazoline-3-carboxamide;hydrochloride
CID 67973480
6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride
CID 118114426
2-(1-piperidin-3-ylimidazol-2-yl)ethanamine
CID 84733200
1-(1-cyclohexylindol-7-yl)ethanol
CID 117118641

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).