N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide

C23H18Cl2N4O4S2 — CID 131984102

IUPACN-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide
SMILESCS(=O)(=O)N1CCNc2cc3sc(C(=O)Nc4cc(Cl)nc(Oc5ccc(Cl)cc5)c4)cc3cc21
InChIInChI=1S/C23H18Cl2N4O4S2/c1-35(31,32)29-7-6-26-17-12-19-13(8-18(17)29)9-20(34-19)23(30)27-15-10-21(25)28-22(11-15)33-16-4-2-14(24)3-5-16/h2-5,8-12,26H,6-7H2,1H3,(H,27,28,30)
InChIKeyJMNSDGUGNKLUEB-UHFFFAOYSA-N
MW549.46 g/mol
LogP5.84
Rot. Bonds5

About N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide

N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide (PubChem CID 131984102) has the molecular formula C23H18Cl2N4O4S2 and a molecular weight of 549.46 g/mol. Its IUPAC name is N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide
PubChem CID131984102
Molecular FormulaC23H18Cl2N4O4S2
Molecular Weight549.46 g/mol
Exact Mass548.01
IUPAC NameN-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide
SMILESCS(=O)(=O)N1CCNc2cc3sc(C(=O)Nc4cc(Cl)nc(Oc5ccc(Cl)cc5)c4)cc3cc21
InChIInChI=1S/C23H18Cl2N4O4S2/c1-35(31,32)29-7-6-26-17-12-19-13(8-18(17)29)9-20(34-19)23(30)27-15-10-21(25)28-22(11-15)33-16-4-2-14(24)3-5-16/h2-5,8-12,26H,6-7H2,1H3,(H,27,28,30)
InChIKeyJMNSDGUGNKLUEB-UHFFFAOYSA-N
XLogP5.84
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.46
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide
CID 131984111
N-[2-chloro-6-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
CID 131983758
N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide
CID 131983884
N-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide
CID 131983998
N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide
CID 131983885
N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
CID 100767128
N-[3-chloro-5-(methanesulfonamido)phenyl]thieno[2,3-c]pyridine-2-carboxamide
CID 169144949
N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
CID 131983735
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246738
N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246727
(2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490667
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246828

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide?
The IUPAC name of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide (CID 131984102) is N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide.
What is the SMILES notation for N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide?
The canonical SMILES for N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide is CS(=O)(=O)N1CCNc2cc3sc(C(=O)Nc4cc(Cl)nc(Oc5ccc(Cl)cc5)c4)cc3cc21.
What is the InChIKey of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide?
The InChIKey is JMNSDGUGNKLUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O4S2/c1-35(31,32)29-7-6-26-17-12-19-13(8-18(17)29)9-20(34-19)23(30)27-15-10-21(25)28-22(11-15)33-16-4-2-14(24)3-5-16/h2-5,8-12,26H,6-7H2,1H3,(H,27,28,30).
What are the key properties of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide?
N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide has a molecular weight of 549.46 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide is sourced from PubChem (CID 131984102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).