2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide

C23H22ClN3O4S2 — CID 11720304

IUPAC2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide
SMILESCCN(CC)C(=O)C(=O)c1c[nH]c2ccc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)cc12
InChIInChI=1S/C23H22ClN3O4S2/c1-4-27(5-2)22(29)21(28)18-12-25-19-8-7-15(11-17(18)19)26-33(30,31)23-13(3)16-10-14(24)6-9-20(16)32-23/h6-12,25-26H,4-5H2,1-3H3
InChIKeyZCXXDKRSPJOVSZ-UHFFFAOYSA-N
MW504.03 g/mol
LogP5.20
Rot. Bonds7

About 2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide

2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide (PubChem CID 11720304) has the molecular formula C23H22ClN3O4S2 and a molecular weight of 504.03 g/mol. Its IUPAC name is 2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide
PubChem CID11720304
Molecular FormulaC23H22ClN3O4S2
Molecular Weight504.03 g/mol
Exact Mass503.07
IUPAC Name2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide
SMILESCCN(CC)C(=O)C(=O)c1c[nH]c2ccc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)cc12
InChIInChI=1S/C23H22ClN3O4S2/c1-4-27(5-2)22(29)21(28)18-12-25-19-8-7-15(11-17(18)19)26-33(30,31)23-13(3)16-10-14(24)6-9-20(16)32-23/h6-12,25-26H,4-5H2,1-3H3
InChIKeyZCXXDKRSPJOVSZ-UHFFFAOYSA-N
XLogP5.20
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[3-[3-(diethylamino)propyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 10300034
2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 11698821
5-chloro-3-methyl-N-(4-methylphenyl)-1-benzothiophene-2-sulfonamide
CID 2824261
N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
CID 10207173
methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 56941887
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid
CID 141048962
5-chloro-N-[1-[2-(dimethylamino)ethyl]indol-6-yl]-3-methyl-1-benzothiophene-2-sulfonamide;hydrochloride
CID 44533239
5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide;hydrochloride
CID 6918455
5-chloro-N-[3-[2-(diethylamino)ethyl]-1H-indol-7-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 25205416
5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide
CID 89104378
N,N-dimethyl-2-[5-(naphthalen-1-ylsulfonylamino)-1H-indol-3-yl]-2-oxoacetamide
CID 11510027

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide?
The IUPAC name of 2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide (CID 11720304) is 2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide.
What is the SMILES notation for 2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide?
The canonical SMILES for 2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide is CCN(CC)C(=O)C(=O)c1c[nH]c2ccc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)cc12.
What is the InChIKey of 2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide?
The InChIKey is ZCXXDKRSPJOVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S2/c1-4-27(5-2)22(29)21(28)18-12-25-19-8-7-15(11-17(18)19)26-33(30,31)23-13(3)16-10-14(24)6-9-20(16)32-23/h6-12,25-26H,4-5H2,1-3H3.
What are the key properties of 2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide?
2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide has a molecular weight of 504.03 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide is sourced from PubChem (CID 11720304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).