methyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate

C31H32Cl2N6O4S — CID 58601660

IUPACmethyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate
SMILESCOc1ccc(-n2c(CCN(CCC/N=C(/NC(N)=O)SC)C(=O)Cc3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C31H32Cl2N6O4S/c1-43-22-11-9-21(10-12-22)39-27(36-26-7-4-3-6-23(26)29(39)41)14-17-38(16-5-15-35-31(44-2)37-30(34)42)28(40)19-20-8-13-24(32)25(33)18-20/h3-4,6-13,18H,5,14-17,19H2,1-2H3,(H3,34,35,37,42)
InChIKeyPKQALDCXZYFTTP-UHFFFAOYSA-N
MW655.61 g/mol
LogP5.09
Rot. Bonds11

About methyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate

methyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate (PubChem CID 58601660) has the molecular formula C31H32Cl2N6O4S and a molecular weight of 655.61 g/mol. Its IUPAC name is methyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate
PubChem CID58601660
Molecular FormulaC31H32Cl2N6O4S
Molecular Weight655.61 g/mol
Exact Mass654.16
IUPAC Namemethyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate
SMILESCOc1ccc(-n2c(CCN(CCC/N=C(/NC(N)=O)SC)C(=O)Cc3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C31H32Cl2N6O4S/c1-43-22-11-9-21(10-12-22)39-27(36-26-7-4-3-6-23(26)29(39)41)14-17-38(16-5-15-35-31(44-2)37-30(34)42)28(40)19-20-8-13-24(32)25(33)18-20/h3-4,6-13,18H,5,14-17,19H2,1-2H3,(H3,34,35,37,42)
InChIKeyPKQALDCXZYFTTP-UHFFFAOYSA-N
XLogP5.09
TPSA131.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.61
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
CID 58601648
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 58601623
N-carbamoyl-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7253259
2-benzyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 1130557
N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenyl-N-(2-phenylethyl)acetamide
CID 59684313
2-(butylaminomethyl)-3-(4-methoxyphenyl)quinazolin-4-one
CID 131874393
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514803
2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 1366773
2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(ethylsulfonylamino)propyl]acetamide
CID 58601600
3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 4667944
2-[2-(dimethylamino)ethyl]-3-phenylquinazolin-4-one
CID 3239245
(2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2081402

Frequently Asked Questions

What is the IUPAC name of methyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate?
The IUPAC name of methyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate (CID 58601660) is methyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate.
What is the SMILES notation for methyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate?
The canonical SMILES for methyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate is COc1ccc(-n2c(CCN(CCC/N=C(/NC(N)=O)SC)C(=O)Cc3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of methyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate?
The InChIKey is PKQALDCXZYFTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N6O4S/c1-43-22-11-9-21(10-12-22)39-27(36-26-7-4-3-6-23(26)29(39)41)14-17-38(16-5-15-35-31(44-2)37-30(34)42)28(40)19-20-8-13-24(32)25(33)18-20/h3-4,6-13,18H,5,14-17,19H2,1-2H3,(H3,34,35,37,42).
What are the key properties of methyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate?
methyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate has a molecular weight of 655.61 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-carbamoyl-N'-[3-[[2-(3,4-dichlorophenyl)acetyl]-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]propyl]carbamimidothioate is sourced from PubChem (CID 58601660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).