6-chloro-3-[(1R)-1-[2-(2-ethyl-1,3-benzothiazol-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide

C28H24ClN3O4S — CID 171548993

IUPAC6-chloro-3-[(1R)-1-[2-(2-ethyl-1,3-benzothiazol-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
SMILESCCc1nc2ccc(-c3oc4c([C@@H](C)Oc5ccc(Cl)nc5C(N)=O)cc(C)cc4c(=O)c3C)cc2s1
InChIInChI=1S/C28H24ClN3O4S/c1-5-23-31-19-7-6-16(12-21(19)37-23)26-14(3)25(33)18-11-13(2)10-17(27(18)36-26)15(4)35-20-8-9-22(29)32-24(20)28(30)34/h6-12,15H,5H2,1-4H3,(H2,30,34)/t15-/m1/s1
InChIKeyANDRUPRCBKLDQH-OAHLLOKOSA-N
MW534.04 g/mol
LogP6.54
Rot. Bonds6

About 6-chloro-3-[(1R)-1-[2-(2-ethyl-1,3-benzothiazol-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide

6-chloro-3-[(1R)-1-[2-(2-ethyl-1,3-benzothiazol-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide (PubChem CID 171548993) has the molecular formula C28H24ClN3O4S and a molecular weight of 534.04 g/mol. Its IUPAC name is 6-chloro-3-[(1R)-1-[2-(2-ethyl-1,3-benzothiazol-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[(1R)-1-[2-(2-ethyl-1,3-benzothiazol-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
PubChem CID171548993
Molecular FormulaC28H24ClN3O4S
Molecular Weight534.04 g/mol
Exact Mass533.12
IUPAC Name6-chloro-3-[(1R)-1-[2-(2-ethyl-1,3-benzothiazol-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
SMILESCCc1nc2ccc(-c3oc4c([C@@H](C)Oc5ccc(Cl)nc5C(N)=O)cc(C)cc4c(=O)c3C)cc2s1
InChIInChI=1S/C28H24ClN3O4S/c1-5-23-31-19-7-6-16(12-21(19)37-23)26-14(3)25(33)18-11-13(2)10-17(27(18)36-26)15(4)35-20-8-9-22(29)32-24(20)28(30)34/h6-12,15H,5H2,1-4H3,(H2,30,34)/t15-/m1/s1
InChIKeyANDRUPRCBKLDQH-OAHLLOKOSA-N
XLogP6.54
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.04
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1R)-1-[2-(2-ethyl-1,3-benzothiazol-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-3-[(1R)-1-[2-(2-ethyl-1,3-benzothiazol-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide (CID 171548993) is 6-chloro-3-[(1R)-1-[2-(2-ethyl-1,3-benzothiazol-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[(1R)-1-[2-(2-ethyl-1,3-benzothiazol-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-3-[(1R)-1-[2-(2-ethyl-1,3-benzothiazol-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide is CCc1nc2ccc(-c3oc4c([C@@H](C)Oc5ccc(Cl)nc5C(N)=O)cc(C)cc4c(=O)c3C)cc2s1.
What is the InChIKey of 6-chloro-3-[(1R)-1-[2-(2-ethyl-1,3-benzothiazol-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?
The InChIKey is ANDRUPRCBKLDQH-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H24ClN3O4S/c1-5-23-31-19-7-6-16(12-21(19)37-23)26-14(3)25(33)18-11-13(2)10-17(27(18)36-26)15(4)35-20-8-9-22(29)32-24(20)28(30)34/h6-12,15H,5H2,1-4H3,(H2,30,34)/t15-/m1/s1.
What are the key properties of 6-chloro-3-[(1R)-1-[2-(2-ethyl-1,3-benzothiazol-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?
6-chloro-3-[(1R)-1-[2-(2-ethyl-1,3-benzothiazol-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide has a molecular weight of 534.04 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1R)-1-[2-(2-ethyl-1,3-benzothiazol-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide is sourced from PubChem (CID 171548993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).