methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate

C22H23N3O4S — CID 42585779

IUPACmethyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCC(=O)NC[C@H](C)c3ccccc3)c(=S)[nH]c2c1
InChIInChI=1S/C22H23N3O4S/c1-14(15-6-4-3-5-7-15)13-23-19(26)10-11-25-20(27)17-9-8-16(21(28)29-2)12-18(17)24-22(25)30/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,26)(H,24,30)/t14-/m0/s1
InChIKeyVSFFEIZZCNTFRQ-AWEZNQCLSA-N
MW425.51 g/mol
LogP3.16
Rot. Bonds7

About methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate

methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 42585779) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID42585779
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Namemethyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCC(=O)NC[C@H](C)c3ccccc3)c(=S)[nH]c2c1
InChIInChI=1S/C22H23N3O4S/c1-14(15-6-4-3-5-7-15)13-23-19(26)10-11-25-20(27)17-9-8-16(21(28)29-2)12-18(17)24-22(25)30/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,26)(H,24,30)/t14-/m0/s1
InChIKeyVSFFEIZZCNTFRQ-AWEZNQCLSA-N
XLogP3.16
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 92866088
methyl 4-oxo-3-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585782
2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid
CID 27440469
methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42586032
methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585654
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4641995
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 46524910
N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46543040
methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate
CID 22588150
methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585797
N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541954
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 42585779) is methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCC(=O)NC[C@H](C)c3ccccc3)c(=S)[nH]c2c1.
What is the InChIKey of methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is VSFFEIZZCNTFRQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-14(15-6-4-3-5-7-15)13-23-19(26)10-11-25-20(27)17-9-8-16(21(28)29-2)12-18(17)24-22(25)30/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,26)(H,24,30)/t14-/m0/s1.
What are the key properties of methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 42585779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).