N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxybenzamide

C28H31FN2O4S — CID 93170139

About N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxybenzamide

N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxybenzamide (PubChem CID 93170139) has the molecular formula C28H31FN2O4S and a molecular weight of 510.63 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxybenzamide
• PubChem CID: 93170139
• Molecular Formula: C28H31FN2O4S
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.20
• IUPAC Name: N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxybenzamide
• SMILES: CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)c1cccc(OC)c1
• InChI: InChI=1S/C28H31FN2O4S/c1-4-19(2)31(28(33)20-7-5-9-22(15-20)34-3)17-27(32)30-13-11-26-24(12-14-36-26)25(30)18-35-23-10-6-8-21(29)16-23/h5-10,12,14-16,19,25H,4,11,13,17-18H2,1-3H3/t19-,25+/m0/s1
• InChIKey: PMUMVFSFKWSMFY-UQBPGWFLSA-N
• XLogP: 5.34
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxybenzamide?

The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxybenzamide (CID 93170139) is N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxybenzamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxybenzamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxybenzamide is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)c1cccc(OC)c1.

What is the InChIKey of N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxybenzamide?

The InChIKey is PMUMVFSFKWSMFY-UQBPGWFLSA-N. The full InChI is InChI=1S/C28H31FN2O4S/c1-4-19(2)31(28(33)20-7-5-9-22(15-20)34-3)17-27(32)30-13-11-26-24(12-14-36-26)25(30)18-35-23-10-6-8-21(29)16-23/h5-10,12,14-16,19,25H,4,11,13,17-18H2,1-3H3/t19-,25+/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxybenzamide?

N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxybenzamide has a molecular weight of 510.63 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxybenzamide is sourced from PubChem (CID 93170139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).