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

C23H25N3O4S — CID 92866088

IUPACmethyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCCC(=O)NC[C@H](C)c3ccccc3)c(=S)[nH]c2c1
InChIInChI=1S/C23H25N3O4S/c1-15(16-7-4-3-5-8-16)14-24-20(27)9-6-12-26-21(28)18-11-10-17(22(29)30-2)13-19(18)25-23(26)31/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H,24,27)(H,25,31)/t15-/m0/s1
InChIKeyRATMQFMLKACBFF-HNNXBMFYSA-N
MW439.54 g/mol
LogP3.55
Rot. Bonds8

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

methyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 92866088) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is methyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID92866088
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Namemethyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCCC(=O)NC[C@H](C)c3ccccc3)c(=S)[nH]c2c1
InChIInChI=1S/C23H25N3O4S/c1-15(16-7-4-3-5-8-16)14-24-20(27)9-6-12-26-21(28)18-11-10-17(22(29)30-2)13-19(18)25-23(26)31/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H,24,27)(H,25,31)/t15-/m0/s1
InChIKeyRATMQFMLKACBFF-HNNXBMFYSA-N
XLogP3.55
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.55
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-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585779
methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42586032
2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid
CID 27440469
methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585797
methyl 4-oxo-3-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585782
N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46543040
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate
CID 22588150
methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585654
N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541954
methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091974
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4641995

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 92866088) is methyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCCC(=O)NC[C@H](C)c3ccccc3)c(=S)[nH]c2c1.
What is the InChIKey of methyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is RATMQFMLKACBFF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-15(16-7-4-3-5-8-16)14-24-20(27)9-6-12-26-21(28)18-11-10-17(22(29)30-2)13-19(18)25-23(26)31/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H,24,27)(H,25,31)/t15-/m0/s1.
What are the key properties of methyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 92866088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).