4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C17H21N3O3S — CID 4175631

IUPAC4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
InChIInChI=1S/C17H21N3O3S/c1-10(2)18-15(21)11-5-6-13-14(8-11)19-17(24)20(16(13)22)9-12-4-3-7-23-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,18,21)(H,19,24)
InChIKeyNXTRZJZDJOYEEK-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.38
Rot. Bonds4

About 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide

4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4175631) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4175631
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
InChIInChI=1S/C17H21N3O3S/c1-10(2)18-15(21)11-5-6-13-14(8-11)19-17(24)20(16(13)22)9-12-4-3-7-23-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,18,21)(H,19,24)
InChIKeyNXTRZJZDJOYEEK-UHFFFAOYSA-N
XLogP2.38
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4175631) is 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide is CC(C)NC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1.
What is the InChIKey of 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is NXTRZJZDJOYEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-10(2)18-15(21)11-5-6-13-14(8-11)19-17(24)20(16(13)22)9-12-4-3-7-23-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,18,21)(H,19,24).
What are the key properties of 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4175631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).