4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide

C29H29N3O6S2 — CID 146575507

IUPAC4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide
SMILESC=CC(=O)n1cc(-c2cc(NS(=O)(=O)CC)ccc2Oc2c(C)cccc2C)c2cc(C(=O)NCC)sc2c1=O
InChIInChI=1S/C29H29N3O6S2/c1-6-25(33)32-16-22(21-15-24(28(34)30-7-2)39-27(21)29(32)35)20-14-19(31-40(36,37)8-3)12-13-23(20)38-26-17(4)10-9-11-18(26)5/h6,9-16,31H,1,7-8H2,2-5H3,(H,30,34)
InChIKeyXHKQZTXZVDCPQB-UHFFFAOYSA-N
MW579.70 g/mol
LogP5.48
Rot. Bonds9

About 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide

4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide (PubChem CID 146575507) has the molecular formula C29H29N3O6S2 and a molecular weight of 579.70 g/mol. Its IUPAC name is 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide
PubChem CID146575507
Molecular FormulaC29H29N3O6S2
Molecular Weight579.70 g/mol
Exact Mass579.15
IUPAC Name4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide
SMILESC=CC(=O)n1cc(-c2cc(NS(=O)(=O)CC)ccc2Oc2c(C)cccc2C)c2cc(C(=O)NCC)sc2c1=O
InChIInChI=1S/C29H29N3O6S2/c1-6-25(33)32-16-22(21-15-24(28(34)30-7-2)39-27(21)29(32)35)20-14-19(31-40(36,37)8-3)12-13-23(20)38-26-17(4)10-9-11-18(26)5/h6,9-16,31H,1,7-8H2,2-5H3,(H,30,34)
InChIKeyXHKQZTXZVDCPQB-UHFFFAOYSA-N
XLogP5.48
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[5-(ethenylsulfonylamino)-2-(2,4,6-trimethylphenoxy)phenyl]-N-ethyl-1-methyl-2-oxopyridine-3-carboxamide
CID 163873125
N-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide
CID 155457752
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
CID 155457492
6-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-N-ethyl-2-methyl-3-oxopyridazine-4-carboxamide
CID 146575621
N-[4-(2,6-dimethylphenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575706
2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide
CID 146575494
N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide
CID 166875630
N-[4-(2,4-difluorophenoxy)-3-[2-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 155457548
4-[5-cyclopropylsulfonyl-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155560126
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-(3-methyl-1,2-oxazol-5-yl)-4-oxothieno[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 155457801
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[2-(5-methoxy-1,2-oxazol-3-yl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 155457846
N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide
CID 146575502

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide (CID 146575507) is 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide is C=CC(=O)n1cc(-c2cc(NS(=O)(=O)CC)ccc2Oc2c(C)cccc2C)c2cc(C(=O)NCC)sc2c1=O.
What is the InChIKey of 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is XHKQZTXZVDCPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S2/c1-6-25(33)32-16-22(21-15-24(28(34)30-7-2)39-27(21)29(32)35)20-14-19(31-40(36,37)8-3)12-13-23(20)38-26-17(4)10-9-11-18(26)5/h6,9-16,31H,1,7-8H2,2-5H3,(H,30,34).
What are the key properties of 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide?
4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 579.70 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 146575507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).