3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C19H25N3O2S — CID 99811606

IUPAC3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)N(C[C@H]3C[C@@H]3C)C(C)C)ccc2c1=O
InChIInChI=1S/C19H25N3O2S/c1-5-21-18(24)15-7-6-13(9-16(15)20-19(21)25)17(23)22(11(2)3)10-14-8-12(14)4/h6-7,9,11-12,14H,5,8,10H2,1-4H3,(H,20,25)/t12-,14+/m0/s1
InChIKeyKTXYZXGOXGGDFV-GXTWGEPZSA-N
MW359.50 g/mol
LogP3.59
Rot. Bonds5

About 3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 99811606) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID99811606
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)N(C[C@H]3C[C@@H]3C)C(C)C)ccc2c1=O
InChIInChI=1S/C19H25N3O2S/c1-5-21-18(24)15-7-6-13(9-16(15)20-19(21)25)17(23)22(11(2)3)10-14-8-12(14)4/h6-7,9,11-12,14H,5,8,10H2,1-4H3,(H,20,25)/t12-,14+/m0/s1
InChIKeyKTXYZXGOXGGDFV-GXTWGEPZSA-N
XLogP3.59
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37250315
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
[(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 99581043
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
3-ethyl-N-(5-methylhexan-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134061413
3-ethyl-N-(1-ethylcyclobutyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 122145152
3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588976
3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99610462
N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27534704
3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51120102
3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24622883

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 99811606) is 3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCn1c(=S)[nH]c2cc(C(=O)N(C[C@H]3C[C@@H]3C)C(C)C)ccc2c1=O.
What is the InChIKey of 3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is KTXYZXGOXGGDFV-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-5-21-18(24)15-7-6-13(9-16(15)20-19(21)25)17(23)22(11(2)3)10-14-8-12(14)4/h6-7,9,11-12,14H,5,8,10H2,1-4H3,(H,20,25)/t12-,14+/m0/s1.
What are the key properties of 3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 359.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 99811606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).