[(3-chlorophenyl)sulfonyl-[3-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate

C24H18ClF3N2O6S2 — CID 88959662

IUPAC[(3-chlorophenyl)sulfonyl-[3-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate
SMILESCOc1ccc(-c2csc3nc(C)cc(N(OC(=O)C(F)(F)F)S(=O)(=O)c4cccc(Cl)c4)c23)cc1OC
InChIInChI=1S/C24H18ClF3N2O6S2/c1-13-9-18(21-17(12-37-22(21)29-13)14-7-8-19(34-2)20(10-14)35-3)30(36-23(31)24(26,27)28)38(32,33)16-6-4-5-15(25)11-16/h4-12H,1-3H3
InChIKeyCKRJCGTWUSKZEP-UHFFFAOYSA-N
MW587.00 g/mol
LogP6.16
Rot. Bonds7

About [(3-chlorophenyl)sulfonyl-[3-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate

[(3-chlorophenyl)sulfonyl-[3-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate (PubChem CID 88959662) has the molecular formula C24H18ClF3N2O6S2 and a molecular weight of 587.00 g/mol. Its IUPAC name is [(3-chlorophenyl)sulfonyl-[3-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3-chlorophenyl)sulfonyl-[3-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate
PubChem CID88959662
Molecular FormulaC24H18ClF3N2O6S2
Molecular Weight587.00 g/mol
Exact Mass586.02
IUPAC Name[(3-chlorophenyl)sulfonyl-[3-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate
SMILESCOc1ccc(-c2csc3nc(C)cc(N(OC(=O)C(F)(F)F)S(=O)(=O)c4cccc(Cl)c4)c23)cc1OC
InChIInChI=1S/C24H18ClF3N2O6S2/c1-13-9-18(21-17(12-37-22(21)29-13)14-7-8-19(34-2)20(10-14)35-3)30(36-23(31)24(26,27)28)38(32,33)16-6-4-5-15(25)11-16/h4-12H,1-3H3
InChIKeyCKRJCGTWUSKZEP-UHFFFAOYSA-N
XLogP6.16
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.00
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-chlorophenyl)sulfonyl-[3-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [(3-chlorophenyl)sulfonyl-[3-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate (CID 88959662) is [(3-chlorophenyl)sulfonyl-[3-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3-chlorophenyl)sulfonyl-[3-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3-chlorophenyl)sulfonyl-[3-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate is COc1ccc(-c2csc3nc(C)cc(N(OC(=O)C(F)(F)F)S(=O)(=O)c4cccc(Cl)c4)c23)cc1OC.
What is the InChIKey of [(3-chlorophenyl)sulfonyl-[3-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate?
The InChIKey is CKRJCGTWUSKZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O6S2/c1-13-9-18(21-17(12-37-22(21)29-13)14-7-8-19(34-2)20(10-14)35-3)30(36-23(31)24(26,27)28)38(32,33)16-6-4-5-15(25)11-16/h4-12H,1-3H3.
What are the key properties of [(3-chlorophenyl)sulfonyl-[3-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate?
[(3-chlorophenyl)sulfonyl-[3-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate has a molecular weight of 587.00 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chlorophenyl)sulfonyl-[3-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 88959662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).