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

C24H23N7O3S — CID 135142614

IUPACN-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCOc1cc2nc(=S)n(CCNC(=O)c3cc4cc(-c5cn[nH]c5)ccc4[nH]3)c(N)c2cc1OC
InChIInChI=1S/C24H23N7O3S/c1-33-20-9-16-18(10-21(20)34-2)30-24(35)31(22(16)25)6-5-26-23(32)19-8-14-7-13(3-4-17(14)29-19)15-11-27-28-12-15/h3-4,7-12,29H,5-6,25H2,1-2H3,(H,26,32)(H,27,28)
InChIKeyKNSLXAWTAAYKLI-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.67
Rot. Bonds7

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

N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 135142614) has the molecular formula C24H23N7O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID135142614
Molecular FormulaC24H23N7O3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC NameN-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCOc1cc2nc(=S)n(CCNC(=O)c3cc4cc(-c5cn[nH]c5)ccc4[nH]3)c(N)c2cc1OC
InChIInChI=1S/C24H23N7O3S/c1-33-20-9-16-18(10-21(20)34-2)30-24(35)31(22(16)25)6-5-26-23(32)19-8-14-7-13(3-4-17(14)29-19)15-11-27-28-12-15/h3-4,7-12,29H,5-6,25H2,1-2H3,(H,26,32)(H,27,28)
InChIKeyKNSLXAWTAAYKLI-UHFFFAOYSA-N
XLogP3.67
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide (CID 135142614) is N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide is COc1cc2nc(=S)n(CCNC(=O)c3cc4cc(-c5cn[nH]c5)ccc4[nH]3)c(N)c2cc1OC.
What is the InChIKey of N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is KNSLXAWTAAYKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3S/c1-33-20-9-16-18(10-21(20)34-2)30-24(35)31(22(16)25)6-5-26-23(32)19-8-14-7-13(3-4-17(14)29-19)15-11-27-28-12-15/h3-4,7-12,29H,5-6,25H2,1-2H3,(H,26,32)(H,27,28).
What are the key properties of N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 3.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 135142614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).