N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide

C31H33N7O4S — CID 135142531

IUPACN-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide
SMILESCNCCNC(=O)c1ccc(-c2ccc3[nH]c(C(=O)NCCn4c(N)c5cc(OC)c(OC)cc5nc4=S)cc3c2)cc1
InChIInChI=1S/C31H33N7O4S/c1-33-10-11-34-29(39)19-6-4-18(5-7-19)20-8-9-23-21(14-20)15-25(36-23)30(40)35-12-13-38-28(32)22-16-26(41-2)27(42-3)17-24(22)37-31(38)43/h4-9,14-17,33,36H,10-13,32H2,1-3H3,(H,34,39)(H,35,40)
InChIKeyPZZMVMRAXUWNMM-UHFFFAOYSA-N
MW599.72 g/mol
LogP3.89
Rot. Bonds11

About N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide

N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide (PubChem CID 135142531) has the molecular formula C31H33N7O4S and a molecular weight of 599.72 g/mol. Its IUPAC name is N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide
PubChem CID135142531
Molecular FormulaC31H33N7O4S
Molecular Weight599.72 g/mol
Exact Mass599.23
IUPAC NameN-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide
SMILESCNCCNC(=O)c1ccc(-c2ccc3[nH]c(C(=O)NCCn4c(N)c5cc(OC)c(OC)cc5nc4=S)cc3c2)cc1
InChIInChI=1S/C31H33N7O4S/c1-33-10-11-34-29(39)19-6-4-18(5-7-19)20-8-9-23-21(14-20)15-25(36-23)30(40)35-12-13-38-28(32)22-16-26(41-2)27(42-3)17-24(22)37-31(38)43/h4-9,14-17,33,36H,10-13,32H2,1-3H3,(H,34,39)(H,35,40)
InChIKeyPZZMVMRAXUWNMM-UHFFFAOYSA-N
XLogP3.89
TPSA148.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.72
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide (CID 135142531) is N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide is CNCCNC(=O)c1ccc(-c2ccc3[nH]c(C(=O)NCCn4c(N)c5cc(OC)c(OC)cc5nc4=S)cc3c2)cc1.
What is the InChIKey of N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide?
The InChIKey is PZZMVMRAXUWNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O4S/c1-33-10-11-34-29(39)19-6-4-18(5-7-19)20-8-9-23-21(14-20)15-25(36-23)30(40)35-12-13-38-28(32)22-16-26(41-2)27(42-3)17-24(22)37-31(38)43/h4-9,14-17,33,36H,10-13,32H2,1-3H3,(H,34,39)(H,35,40).
What are the key properties of N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide?
N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide has a molecular weight of 599.72 g/mol, XLogP of 3.89, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-[4-[2-(methylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 135142531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).