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

C27H26ClFN2O3S — CID 93170946

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

3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 93170946) has the molecular formula C27H26ClFN2O3S and a molecular weight of 513.03 g/mol. Its IUPAC name is 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 93170946
• Molecular Formula: C27H26ClFN2O3S
• Molecular Weight: 513.03 g/mol
• Exact Mass: 512.13
• IUPAC Name: 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: O=C(c1cccc(Cl)c1)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)CC1CC1
• InChI: InChI=1S/C27H26ClFN2O3S/c28-20-3-1-2-19(14-20)27(33)30(15-18-4-5-18)16-26(32)31-12-10-25-23(11-13-35-25)24(31)17-34-22-8-6-21(29)7-9-22/h1-3,6-9,11,13-14,18,24H,4-5,10,12,15-17H2/t24-/m0/s1
• InChIKey: FVJXGPCLIJWGKC-DEOSSOPVSA-N
• XLogP: 5.60
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.03
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 93170946) is 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is O=C(c1cccc(Cl)c1)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)CC1CC1.

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

The InChIKey is FVJXGPCLIJWGKC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26ClFN2O3S/c28-20-3-1-2-19(14-20)27(33)30(15-18-4-5-18)16-26(32)31-12-10-25-23(11-13-35-25)24(31)17-34-22-8-6-21(29)7-9-22/h1-3,6-9,11,13-14,18,24H,4-5,10,12,15-17H2/t24-/m0/s1.

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

3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 513.03 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93170946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).