3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide

C23H25N3O2S — CID 60575471

IUPAC3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide
SMILESCCCN(C(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1)C1CCc2ccccc2C1
InChIInChI=1S/C23H25N3O2S/c1-3-12-26(18-10-8-15-6-4-5-7-16(15)13-18)21(27)17-9-11-19-20(14-17)24-23(29)25(2)22(19)28/h4-7,9,11,14,18H,3,8,10,12-13H2,1-2H3,(H,24,29)
InChIKeyJVDMHWPSGJWFDS-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.01
Rot. Bonds4

About 3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide

3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide (PubChem CID 60575471) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide
PubChem CID60575471
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide
SMILESCCCN(C(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1)C1CCc2ccccc2C1
InChIInChI=1S/C23H25N3O2S/c1-3-12-26(18-10-8-15-6-4-5-7-16(15)13-18)21(27)17-9-11-19-20(14-17)24-23(29)25(2)22(19)28/h4-7,9,11,14,18H,3,8,10,12-13H2,1-2H3,(H,24,29)
InChIKeyJVDMHWPSGJWFDS-UHFFFAOYSA-N
XLogP4.01
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide (CID 60575471) is 3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide is CCCN(C(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1)C1CCc2ccccc2C1.
What is the InChIKey of 3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide?
The InChIKey is JVDMHWPSGJWFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-3-12-26(18-10-8-15-6-4-5-7-16(15)13-18)21(27)17-9-11-19-20(14-17)24-23(29)25(2)22(19)28/h4-7,9,11,14,18H,3,8,10,12-13H2,1-2H3,(H,24,29).
What are the key properties of 3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide?
3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 60575471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).