N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H21N3O3S — CID 99817259

IUPACN-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCO[C@@H]1C[C@H](NC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)C12CCC2
InChIInChI=1S/C18H21N3O3S/c1-2-24-14-9-13(18(14)6-3-7-18)20-15(22)10-4-5-11-12(8-10)19-17(25)21-16(11)23/h4-5,8,13-14H,2-3,6-7,9H2,1H3,(H,20,22)(H2,19,21,23,25)/t13-,14+/m0/s1
InChIKeyWMNKAEVOZDRLDK-UONOGXRCSA-N
MW359.45 g/mol
LogP2.66
Rot. Bonds4

About N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 99817259) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID99817259
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCO[C@@H]1C[C@H](NC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)C12CCC2
InChIInChI=1S/C18H21N3O3S/c1-2-24-14-9-13(18(14)6-3-7-18)20-15(22)10-4-5-11-12(8-10)19-17(25)21-16(11)23/h4-5,8,13-14H,2-3,6-7,9H2,1H3,(H,20,22)(H2,19,21,23,25)/t13-,14+/m0/s1
InChIKeyWMNKAEVOZDRLDK-UONOGXRCSA-N
XLogP2.66
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95933296
3-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)benzamide
CID 119794751
N-[(1S,3S)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124774
4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99698577
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124904699
N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 91644625
N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 97100539
2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid
CID 119186774
N-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 71929756
5-[[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]carbamoyl]furan-2-carboxylic acid
CID 124683900
3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid
CID 65295482
N-(3-ethoxyspiro[3.4]octan-1-yl)tetrazolo[1,5-a]pyridine-6-carboxamide
CID 75379390

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 99817259) is N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCO[C@@H]1C[C@H](NC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)C12CCC2.
What is the InChIKey of N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is WMNKAEVOZDRLDK-UONOGXRCSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-2-24-14-9-13(18(14)6-3-7-18)20-15(22)10-4-5-11-12(8-10)19-17(25)21-16(11)23/h4-5,8,13-14H,2-3,6-7,9H2,1H3,(H,20,22)(H2,19,21,23,25)/t13-,14+/m0/s1.
What are the key properties of N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 99817259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).