2-chloro-N-cyclopropyl-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

C27H27ClN2O4S — CID 93168056

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

2-chloro-N-cyclopropyl-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 93168056) has the molecular formula C27H27ClN2O4S and a molecular weight of 511.04 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-cyclopropyl-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 93168056
• Molecular Formula: C27H27ClN2O4S
• Molecular Weight: 511.04 g/mol
• Exact Mass: 510.14
• IUPAC Name: 2-chloro-N-cyclopropyl-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: COc1ccccc1OC[C@@H]1c2ccsc2CCN1C(=O)CN(C(=O)c1ccccc1Cl)C1CC1
• InChI: InChI=1S/C27H27ClN2O4S/c1-33-23-8-4-5-9-24(23)34-17-22-20-13-15-35-25(20)12-14-29(22)26(31)16-30(18-10-11-18)27(32)19-6-2-3-7-21(19)28/h2-9,13,15,18,22H,10-12,14,16-17H2,1H3/t22-/m1/s1
• InChIKey: NRIWKGLVGIPYSE-JOCHJYFZSA-N
• XLogP: 5.22
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.04
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-cyclopropyl-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 93168056) is 2-chloro-N-cyclopropyl-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for 2-chloro-N-cyclopropyl-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is COc1ccccc1OC[C@@H]1c2ccsc2CCN1C(=O)CN(C(=O)c1ccccc1Cl)C1CC1.

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

The InChIKey is NRIWKGLVGIPYSE-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H27ClN2O4S/c1-33-23-8-4-5-9-24(23)34-17-22-20-13-15-35-25(20)12-14-29(22)26(31)16-30(18-10-11-18)27(32)19-6-2-3-7-21(19)28/h2-9,13,15,18,22H,10-12,14,16-17H2,1H3/t22-/m1/s1.

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

2-chloro-N-cyclopropyl-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 511.04 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-cyclopropyl-N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93168056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).