3-[1-[2-(3-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-methylsulfinylpyridine-2-carboxamide

C28H27ClN4O5S — CID 169269888

IUPAC3-[1-[2-(3-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-methylsulfinylpyridine-2-carboxamide
SMILESCC(=O)Nc1cccc(-c2oc3c(C(C)Nc4ccc(Cl)nc4C(=O)NS(C)=O)cc(C)cc3c(=O)c2C)c1
InChIInChI=1S/C28H27ClN4O5S/c1-14-11-20(16(3)30-22-9-10-23(29)32-24(22)28(36)33-39(5)37)27-21(12-14)25(35)15(2)26(38-27)18-7-6-8-19(13-18)31-17(4)34/h6-13,16,30H,1-5H3,(H,31,34)(H,33,36)
InChIKeyZPQOIPNRMDFPHO-UHFFFAOYSA-N
MW567.07 g/mol
LogP5.28
Rot. Bonds7

About 3-[1-[2-(3-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-methylsulfinylpyridine-2-carboxamide

3-[1-[2-(3-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-methylsulfinylpyridine-2-carboxamide (PubChem CID 169269888) has the molecular formula C28H27ClN4O5S and a molecular weight of 567.07 g/mol. Its IUPAC name is 3-[1-[2-(3-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-methylsulfinylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-[1-[2-(3-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-methylsulfinylpyridine-2-carboxamide
PubChem CID169269888
Molecular FormulaC28H27ClN4O5S
Molecular Weight567.07 g/mol
Exact Mass566.14
IUPAC Name3-[1-[2-(3-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-methylsulfinylpyridine-2-carboxamide
SMILESCC(=O)Nc1cccc(-c2oc3c(C(C)Nc4ccc(Cl)nc4C(=O)NS(C)=O)cc(C)cc3c(=O)c2C)c1
InChIInChI=1S/C28H27ClN4O5S/c1-14-11-20(16(3)30-22-9-10-23(29)32-24(22)28(36)33-39(5)37)27-21(12-14)25(35)15(2)26(38-27)18-7-6-8-19(13-18)31-17(4)34/h6-13,16,30H,1-5H3,(H,31,34)(H,33,36)
InChIKeyZPQOIPNRMDFPHO-UHFFFAOYSA-N
XLogP5.28
TPSA130.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.07
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-hydroxypyridine-2-carboxamide
CID 169269774
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-methoxypyridine-2-carboxamide
CID 169270791
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 169269012
3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide
CID 174170791
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]pyridine-2-carboxamide
CID 170671105
6-chloro-3-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 174204491
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174167403
3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid
CID 174163929
3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile
CID 169269488
6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166147331
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-N-methoxypyridine-2-carboxamide
CID 169269486
6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 170414116

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-methylsulfinylpyridine-2-carboxamide?
The IUPAC name of 3-[1-[2-(3-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-methylsulfinylpyridine-2-carboxamide (CID 169269888) is 3-[1-[2-(3-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-methylsulfinylpyridine-2-carboxamide.
What is the SMILES notation for 3-[1-[2-(3-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-methylsulfinylpyridine-2-carboxamide?
The canonical SMILES for 3-[1-[2-(3-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-methylsulfinylpyridine-2-carboxamide is CC(=O)Nc1cccc(-c2oc3c(C(C)Nc4ccc(Cl)nc4C(=O)NS(C)=O)cc(C)cc3c(=O)c2C)c1.
What is the InChIKey of 3-[1-[2-(3-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-methylsulfinylpyridine-2-carboxamide?
The InChIKey is ZPQOIPNRMDFPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5S/c1-14-11-20(16(3)30-22-9-10-23(29)32-24(22)28(36)33-39(5)37)27-21(12-14)25(35)15(2)26(38-27)18-7-6-8-19(13-18)31-17(4)34/h6-13,16,30H,1-5H3,(H,31,34)(H,33,36).
What are the key properties of 3-[1-[2-(3-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-methylsulfinylpyridine-2-carboxamide?
3-[1-[2-(3-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-methylsulfinylpyridine-2-carboxamide has a molecular weight of 567.07 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-methylsulfinylpyridine-2-carboxamide is sourced from PubChem (CID 169269888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).