3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C16H17N3O3S — CID 99833535

IUPAC3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)N[C@H]3C[C@H]4CC[C@H]3O4)ccc2c1=O
InChIInChI=1S/C16H17N3O3S/c1-19-15(21)10-4-2-8(6-11(10)18-16(19)23)14(20)17-12-7-9-3-5-13(12)22-9/h2,4,6,9,12-13H,3,5,7H2,1H3,(H,17,20)(H,18,23)/t9-,12+,13-/m1/s1
InChIKeyDIBYVHGRGYEGLC-JIMOISOXSA-N
MW331.40 g/mol
LogP1.65
Rot. Bonds2

About 3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 99833535) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID99833535
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)N[C@H]3C[C@H]4CC[C@H]3O4)ccc2c1=O
InChIInChI=1S/C16H17N3O3S/c1-19-15(21)10-4-2-8(6-11(10)18-16(19)23)14(20)17-12-7-9-3-5-13(12)22-9/h2,4,6,9,12-13H,3,5,7H2,1H3,(H,17,20)(H,18,23)/t9-,12+,13-/m1/s1
InChIKeyDIBYVHGRGYEGLC-JIMOISOXSA-N
XLogP1.65
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2-hydroxycyclohexyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102560319
3-methyl-4-oxo-2-sulfanylidene-N-[2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide
CID 51112589
3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide
CID 98287911
N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99833542
N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
3-methyl-N-[(2S)-3-methylbutan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98300185
N-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51127357
3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113358348
N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47142656
3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111022
3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51131092
N-(2-hydroxy-3,3-dimethylbutyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102559774

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 99833535) is 3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cn1c(=S)[nH]c2cc(C(=O)N[C@H]3C[C@H]4CC[C@H]3O4)ccc2c1=O.
What is the InChIKey of 3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is DIBYVHGRGYEGLC-JIMOISOXSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-19-15(21)10-4-2-8(6-11(10)18-16(19)23)14(20)17-12-7-9-3-5-13(12)22-9/h2,4,6,9,12-13H,3,5,7H2,1H3,(H,17,20)(H,18,23)/t9-,12+,13-/m1/s1.
What are the key properties of 3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 99833535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).