3-[3-amino-1-(diethylamino)-7-methylpyrrolo[3,2-f]quinazolin-6-yl]benzenethiol

C21H23N5S — CID 91393754

IUPAC3-[3-amino-1-(diethylamino)-7-methylpyrrolo[3,2-f]quinazolin-6-yl]benzenethiol
SMILESCCN(CC)c1nc(N)nc2cc(-c3cccc(S)c3)c3c(ccn3C)c12
InChIInChI=1S/C21H23N5S/c1-4-26(5-2)20-18-15-9-10-25(3)19(15)16(12-17(18)23-21(22)24-20)13-7-6-8-14(27)11-13/h6-12,27H,4-5H2,1-3H3,(H2,22,23,24)
InChIKeyUQIFHUUIEGNPJD-UHFFFAOYSA-N
MW377.52 g/mol
LogP4.51
Rot. Bonds4

About 3-[3-amino-1-(diethylamino)-7-methylpyrrolo[3,2-f]quinazolin-6-yl]benzenethiol

3-[3-amino-1-(diethylamino)-7-methylpyrrolo[3,2-f]quinazolin-6-yl]benzenethiol (PubChem CID 91393754) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is 3-[3-amino-1-(diethylamino)-7-methylpyrrolo[3,2-f]quinazolin-6-yl]benzenethiol.

Molecular Properties

Compound Name3-[3-amino-1-(diethylamino)-7-methylpyrrolo[3,2-f]quinazolin-6-yl]benzenethiol
PubChem CID91393754
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC Name3-[3-amino-1-(diethylamino)-7-methylpyrrolo[3,2-f]quinazolin-6-yl]benzenethiol
SMILESCCN(CC)c1nc(N)nc2cc(-c3cccc(S)c3)c3c(ccn3C)c12
InChIInChI=1S/C21H23N5S/c1-4-26(5-2)20-18-15-9-10-25(3)19(15)16(12-17(18)23-21(22)24-20)13-7-6-8-14(27)11-13/h6-12,27H,4-5H2,1-3H3,(H2,22,23,24)
InChIKeyUQIFHUUIEGNPJD-UHFFFAOYSA-N
XLogP4.51
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-1-(diethylamino)-7-methylpyrrolo[3,2-f]quinazolin-6-yl]benzenethiol?
The IUPAC name of 3-[3-amino-1-(diethylamino)-7-methylpyrrolo[3,2-f]quinazolin-6-yl]benzenethiol (CID 91393754) is 3-[3-amino-1-(diethylamino)-7-methylpyrrolo[3,2-f]quinazolin-6-yl]benzenethiol.
What is the SMILES notation for 3-[3-amino-1-(diethylamino)-7-methylpyrrolo[3,2-f]quinazolin-6-yl]benzenethiol?
The canonical SMILES for 3-[3-amino-1-(diethylamino)-7-methylpyrrolo[3,2-f]quinazolin-6-yl]benzenethiol is CCN(CC)c1nc(N)nc2cc(-c3cccc(S)c3)c3c(ccn3C)c12.
What is the InChIKey of 3-[3-amino-1-(diethylamino)-7-methylpyrrolo[3,2-f]quinazolin-6-yl]benzenethiol?
The InChIKey is UQIFHUUIEGNPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c1-4-26(5-2)20-18-15-9-10-25(3)19(15)16(12-17(18)23-21(22)24-20)13-7-6-8-14(27)11-13/h6-12,27H,4-5H2,1-3H3,(H2,22,23,24).
What are the key properties of 3-[3-amino-1-(diethylamino)-7-methylpyrrolo[3,2-f]quinazolin-6-yl]benzenethiol?
3-[3-amino-1-(diethylamino)-7-methylpyrrolo[3,2-f]quinazolin-6-yl]benzenethiol has a molecular weight of 377.52 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-1-(diethylamino)-7-methylpyrrolo[3,2-f]quinazolin-6-yl]benzenethiol is sourced from PubChem (CID 91393754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).