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

C27H32N6O4S — CID 135140894

IUPAC1-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)indole-3-carboxamide
SMILESCOc1cc2nc(=S)n(CCn3cc(C(=O)NCCN4CCOCC4)c4ccccc43)c(N)c2cc1OC
InChIInChI=1S/C27H32N6O4S/c1-35-23-15-19-21(16-24(23)36-2)30-27(38)33(25(19)28)10-9-32-17-20(18-5-3-4-6-22(18)32)26(34)29-7-8-31-11-13-37-14-12-31/h3-6,15-17H,7-14,28H2,1-2H3,(H,29,34)
InChIKeyCIQVZDUUKXHMOF-UHFFFAOYSA-N
MW536.66 g/mol
LogP3.08
Rot. Bonds9

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

1-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)indole-3-carboxamide (PubChem CID 135140894) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is 1-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)indole-3-carboxamide
PubChem CID135140894
Molecular FormulaC27H32N6O4S
Molecular Weight536.66 g/mol
Exact Mass536.22
IUPAC Name1-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)indole-3-carboxamide
SMILESCOc1cc2nc(=S)n(CCn3cc(C(=O)NCCN4CCOCC4)c4ccccc43)c(N)c2cc1OC
InChIInChI=1S/C27H32N6O4S/c1-35-23-15-19-21(16-24(23)36-2)30-27(38)33(25(19)28)10-9-32-17-20(18-5-3-4-6-22(18)32)26(34)29-7-8-31-11-13-37-14-12-31/h3-6,15-17H,7-14,28H2,1-2H3,(H,29,34)
InChIKeyCIQVZDUUKXHMOF-UHFFFAOYSA-N
XLogP3.08
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 117094318
4-amino-3-(2-hydroxyethyl)-6,7-dimethoxyquinazoline-2-thione
CID 135142587
4-methoxy-N-(2-morpholin-4-ylethyl)benzo[a]phenazine-11-carboxamide
CID 10180151
2-(2-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 2965752
2,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 51072890
2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide
CID 135142497
2-methoxy-N-(2-morpholin-4-ylethyl)-5-propan-2-ylbenzamide
CID 110761441
3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 17462757
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide
CID 4003160
N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 135142614
4-chloro-7-methoxy-N-(3-morpholin-4-ylpropyl)quinoline-6-carboxamide
CID 22988091
N-(3-morpholin-4-ylpropyl)-1-propan-2-ylindole-3-carboxamide
CID 71701659

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)indole-3-carboxamide?
The IUPAC name of 1-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)indole-3-carboxamide (CID 135140894) is 1-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)indole-3-carboxamide.
What is the SMILES notation for 1-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)indole-3-carboxamide?
The canonical SMILES for 1-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)indole-3-carboxamide is COc1cc2nc(=S)n(CCn3cc(C(=O)NCCN4CCOCC4)c4ccccc43)c(N)c2cc1OC.
What is the InChIKey of 1-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)indole-3-carboxamide?
The InChIKey is CIQVZDUUKXHMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-35-23-15-19-21(16-24(23)36-2)30-27(38)33(25(19)28)10-9-32-17-20(18-5-3-4-6-22(18)32)26(34)29-7-8-31-11-13-37-14-12-31/h3-6,15-17H,7-14,28H2,1-2H3,(H,29,34).
What are the key properties of 1-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)indole-3-carboxamide?
1-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)indole-3-carboxamide has a molecular weight of 536.66 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)indole-3-carboxamide is sourced from PubChem (CID 135140894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).