7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one

C26H33NO4S — CID 134565560

IUPAC7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one
SMILESCOc1ccccc1[C@H](Cc1cn(C(C)(C)C(C)=O)c(=O)c2c(C)c(C)sc12)OC(C)C
InChIInChI=1S/C26H33NO4S/c1-15(2)31-22(20-11-9-10-12-21(20)30-8)13-19-14-27(26(6,7)18(5)28)25(29)23-16(3)17(4)32-24(19)23/h9-12,14-15,22H,13H2,1-8H3/t22-/m0/s1
InChIKeyDVVPSZNRSUANNO-QFIPXVFZSA-N
MW455.62 g/mol
LogP5.72
Rot. Bonds8

About 7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one

7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one (PubChem CID 134565560) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is 7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one
PubChem CID134565560
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Name7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one
SMILESCOc1ccccc1[C@H](Cc1cn(C(C)(C)C(C)=O)c(=O)c2c(C)c(C)sc12)OC(C)C
InChIInChI=1S/C26H33NO4S/c1-15(2)31-22(20-11-9-10-12-21(20)30-8)13-19-14-27(26(6,7)18(5)28)25(29)23-16(3)17(4)32-24(19)23/h9-12,14-15,22H,13H2,1-8H3/t22-/m0/s1
InChIKeyDVVPSZNRSUANNO-QFIPXVFZSA-N
XLogP5.72
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one?
The IUPAC name of 7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one (CID 134565560) is 7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one is COc1ccccc1[C@H](Cc1cn(C(C)(C)C(C)=O)c(=O)c2c(C)c(C)sc12)OC(C)C.
What is the InChIKey of 7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one?
The InChIKey is DVVPSZNRSUANNO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-15(2)31-22(20-11-9-10-12-21(20)30-8)13-19-14-27(26(6,7)18(5)28)25(29)23-16(3)17(4)32-24(19)23/h9-12,14-15,22H,13H2,1-8H3/t22-/m0/s1.
What are the key properties of 7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one?
7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one has a molecular weight of 455.62 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 134565560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).