2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-thieno[3,4-b]pyridine-5-carboxamide

C19H19ClN2O2S — CID 177312069

IUPAC2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-thieno[3,4-b]pyridine-5-carboxamide
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c2c(C(N)=O)scc2[nH]1
InChIInChI=1S/C19H19ClN2O2S/c1-9-5-11(19(2,3)4)12(20)6-10(9)13-7-15(23)16-14(22-13)8-25-17(16)18(21)24/h5-8,22H,1-4H3,(H2,21,24)
InChIKeyJXRFCCKHNZYGGH-UHFFFAOYSA-N
MW374.89 g/mol
LogP4.61
Rot. Bonds2

About 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-thieno[3,4-b]pyridine-5-carboxamide

2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-thieno[3,4-b]pyridine-5-carboxamide (PubChem CID 177312069) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-thieno[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-thieno[3,4-b]pyridine-5-carboxamide
PubChem CID177312069
Molecular FormulaC19H19ClN2O2S
Molecular Weight374.89 g/mol
Exact Mass374.09
IUPAC Name2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-thieno[3,4-b]pyridine-5-carboxamide
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c2c(C(N)=O)scc2[nH]1
InChIInChI=1S/C19H19ClN2O2S/c1-9-5-11(19(2,3)4)12(20)6-10(9)13-7-15(23)16-14(22-13)8-25-17(16)18(21)24/h5-8,22H,1-4H3,(H2,21,24)
InChIKeyJXRFCCKHNZYGGH-UHFFFAOYSA-N
XLogP4.61
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide;propan-1-ol
CID 176997515
2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-hydroxy-1H-1,7-naphthyridin-4-one
CID 169257010
2-(4-tert-butyl-5-chloro-2-methylphenyl)-1,6-dihydropyrido[2,3-d]pyridazine-4,5-dione
CID 169257050
N'-amino-6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridine-3-carboximidamide
CID 169250150
2-(4-tert-butyl-5-chloro-2-methylphenyl)-1H-1,6-naphthyridin-4-one
CID 169256145
6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(methylsulfonimidoyl)-1H-pyridin-4-one
CID 170306807
6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-propan-2-ylsulfanyl-1H-pyridin-4-one
CID 169249888
6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-pyridin-4-yl-1H-pyridin-4-one
CID 169250188
2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one
CID 177312061
2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169256205
2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one
CID 169256185
6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one
CID 169250139

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-thieno[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-thieno[3,4-b]pyridine-5-carboxamide (CID 177312069) is 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-thieno[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-thieno[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-thieno[3,4-b]pyridine-5-carboxamide is Cc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c2c(C(N)=O)scc2[nH]1.
What is the InChIKey of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-thieno[3,4-b]pyridine-5-carboxamide?
The InChIKey is JXRFCCKHNZYGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S/c1-9-5-11(19(2,3)4)12(20)6-10(9)13-7-15(23)16-14(22-13)8-25-17(16)18(21)24/h5-8,22H,1-4H3,(H2,21,24).
What are the key properties of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-thieno[3,4-b]pyridine-5-carboxamide?
2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-thieno[3,4-b]pyridine-5-carboxamide has a molecular weight of 374.89 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-4-oxo-1H-thieno[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 177312069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).