3-[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylthiophen-2-yl]benzoic acid

C25H24Cl2N2O4S2 — CID 59009191

About 3-[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylthiophen-2-yl]benzoic acid

3-[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylthiophen-2-yl]benzoic acid (PubChem CID 59009191) has the molecular formula C25H24Cl2N2O4S2 and a molecular weight of 551.52 g/mol. Its IUPAC name is 3-[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylthiophen-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylthiophen-2-yl]benzoic acid
• PubChem CID: 59009191
• Molecular Formula: C25H24Cl2N2O4S2
• Molecular Weight: 551.52 g/mol
• Exact Mass: 550.06
• IUPAC Name: 3-[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylthiophen-2-yl]benzoic acid
• SMILES: O=C(CSc1ccc(-c2cccc(C(=O)O)c2)s1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
• InChI: InChI=1S/C25H24Cl2N2O4S2/c26-20-5-4-16(10-21(20)27)13-29-8-9-33-19(14-29)12-28-23(30)15-34-24-7-6-22(35-24)17-2-1-3-18(11-17)25(31)32/h1-7,10-11,19H,8-9,12-15H2,(H,28,30)(H,31,32)/t19-/m0/s1
• InChIKey: YUUFWPOWWVBYMY-IBGZPJMESA-N
• XLogP: 5.53
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylthiophen-2-yl]benzoic acid?

The IUPAC name of 3-[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylthiophen-2-yl]benzoic acid (CID 59009191) is 3-[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylthiophen-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylthiophen-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylthiophen-2-yl]benzoic acid is O=C(CSc1ccc(-c2cccc(C(=O)O)c2)s1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1.

What is the InChIKey of 3-[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylthiophen-2-yl]benzoic acid?

The InChIKey is YUUFWPOWWVBYMY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24Cl2N2O4S2/c26-20-5-4-16(10-21(20)27)13-29-8-9-33-19(14-29)12-28-23(30)15-34-24-7-6-22(35-24)17-2-1-3-18(11-17)25(31)32/h1-7,10-11,19H,8-9,12-15H2,(H,28,30)(H,31,32)/t19-/m0/s1.

What are the key properties of 3-[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylthiophen-2-yl]benzoic acid?

3-[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylthiophen-2-yl]benzoic acid has a molecular weight of 551.52 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylthiophen-2-yl]benzoic acid is sourced from PubChem (CID 59009191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).