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

C28H29FN2O3S — CID 93170941

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

N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide (PubChem CID 93170941) has the molecular formula C28H29FN2O3S and a molecular weight of 492.62 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide
• PubChem CID: 93170941
• Molecular Formula: C28H29FN2O3S
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.19
• IUPAC Name: N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)CC1CC1
• InChI: InChI=1S/C28H29FN2O3S/c1-19-4-2-3-5-23(19)28(33)30(16-20-6-7-20)17-27(32)31-14-12-26-24(13-15-35-26)25(31)18-34-22-10-8-21(29)9-11-22/h2-5,8-11,13,15,20,25H,6-7,12,14,16-18H2,1H3/t25-/m1/s1
• InChIKey: LKUHKDGFTCRUED-RUZDIDTESA-N
• XLogP: 5.25
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide (CID 93170941) is N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide.

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

The canonical SMILES for N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide is Cc1ccccc1C(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)CC1CC1.

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

The InChIKey is LKUHKDGFTCRUED-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29FN2O3S/c1-19-4-2-3-5-23(19)28(33)30(16-20-6-7-20)17-27(32)31-14-12-26-24(13-15-35-26)25(31)18-34-22-10-8-21(29)9-11-22/h2-5,8-11,13,15,20,25H,6-7,12,14,16-18H2,1H3/t25-/m1/s1.

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

N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide has a molecular weight of 492.62 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 93170941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).