2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide

C28H31FN2O3S — CID 93171026

IUPAC2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
SMILESCc1ccccc1OC[C@@H]1c2ccsc2CCN1C(=O)CN(CC(C)C)C(=O)c1ccccc1F
InChIInChI=1S/C28H31FN2O3S/c1-19(2)16-30(28(33)21-9-5-6-10-23(21)29)17-27(32)31-14-12-26-22(13-15-35-26)24(31)18-34-25-11-7-4-8-20(25)3/h4-11,13,15,19,24H,12,14,16-18H2,1-3H3/t24-/m1/s1
InChIKeyBWNVWHHEQBWRNA-XMMPIXPASA-N
MW494.63 g/mol
LogP5.50
Rot. Bonds8

About 2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide

2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 93171026) has the molecular formula C28H31FN2O3S and a molecular weight of 494.63 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
PubChem CID93171026
Molecular FormulaC28H31FN2O3S
Molecular Weight494.63 g/mol
Exact Mass494.20
IUPAC Name2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
SMILESCc1ccccc1OC[C@@H]1c2ccsc2CCN1C(=O)CN(CC(C)C)C(=O)c1ccccc1F
InChIInChI=1S/C28H31FN2O3S/c1-19(2)16-30(28(33)21-9-5-6-10-23(21)29)17-27(32)31-14-12-26-22(13-15-35-26)24(31)18-34-25-11-7-4-8-20(25)3/h4-11,13,15,19,24H,12,14,16-18H2,1-3H3/t24-/m1/s1
InChIKeyBWNVWHHEQBWRNA-XMMPIXPASA-N
XLogP5.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide with MolForge

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Related Compounds

2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 93171094
2-fluoro-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93171063
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluoro-N-[(2S)-2-methylbutyl]benzamide
CID 93168593
N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)propanamide
CID 93171022
3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide
CID 93171020
3-tert-butyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea
CID 46012913
2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 93170969
N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluoro-N-propylbenzamide
CID 93168448
N-(cyclopropylmethyl)-2-methyl-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93171314
N-(cyclopropylmethyl)-2-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93171315
4-fluoro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 93167866
N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluoro-N-(2-methylbutyl)benzamide
CID 46010044

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 93171026) is 2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide is Cc1ccccc1OC[C@@H]1c2ccsc2CCN1C(=O)CN(CC(C)C)C(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The InChIKey is BWNVWHHEQBWRNA-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31FN2O3S/c1-19(2)16-30(28(33)21-9-5-6-10-23(21)29)17-27(32)31-14-12-26-22(13-15-35-26)24(31)18-34-25-11-7-4-8-20(25)3/h4-11,13,15,19,24H,12,14,16-18H2,1-3H3/t24-/m1/s1.
What are the key properties of 2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 494.63 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 93171026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).