N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H23N3O3S — CID 91644625

IUPACN-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCC1(CNC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)CCCC1
InChIInChI=1S/C18H23N3O3S/c1-24-9-8-18(6-2-3-7-18)11-19-15(22)12-4-5-13-14(10-12)20-17(25)21-16(13)23/h4-5,10H,2-3,6-9,11H2,1H3,(H,19,22)(H2,20,21,23,25)
InChIKeyDLSSZZULDCTUIG-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.91
Rot. Bonds6

About N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 91644625) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID91644625
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCC1(CNC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)CCCC1
InChIInChI=1S/C18H23N3O3S/c1-24-9-8-18(6-2-3-7-18)11-19-15(22)12-4-5-13-14(10-12)20-17(25)21-16(13)23/h4-5,10H,2-3,6-9,11H2,1H3,(H,19,22)(H2,20,21,23,25)
InChIKeyDLSSZZULDCTUIG-UHFFFAOYSA-N
XLogP2.91
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.91
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

3-bromo-4-methoxy-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]benzamide
CID 103800054
N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51114332
N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 103800042
3-hydroxy-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-methylbenzamide
CID 103957600
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99817259
N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95160496
4-oxo-N-[[(2R,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99814346
4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99814347
N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46427144
4-(aminomethyl)-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]benzamide
CID 104694588
4-(bromomethyl)-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]benzamide
CID 114112849
6-fluoro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]pyridine-3-carboxamide
CID 103804726

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 91644625) is N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COCCC1(CNC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)CCCC1.
What is the InChIKey of N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is DLSSZZULDCTUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-24-9-8-18(6-2-3-7-18)11-19-15(22)12-4-5-13-14(10-12)20-17(25)21-16(13)23/h4-5,10H,2-3,6-9,11H2,1H3,(H,19,22)(H2,20,21,23,25).
What are the key properties of N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 91644625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).