2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid

C19H24Cl2N2O4S2 — CID 89181621

About 2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid

2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid (PubChem CID 89181621) has the molecular formula C19H24Cl2N2O4S2 and a molecular weight of 479.45 g/mol. Its IUPAC name is 2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid
• PubChem CID: 89181621
• Molecular Formula: C19H24Cl2N2O4S2
• Molecular Weight: 479.45 g/mol
• Exact Mass: 478.06
• IUPAC Name: 2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid
• SMILES: O=C(CSC1CC=C(C(=O)O)S1)NC[C@H]1CN(CC2C=C(Cl)C(Cl)=CC2)CCO1
• InChI: InChI=1S/C19H24Cl2N2O4S2/c20-14-2-1-12(7-15(14)21)9-23-5-6-27-13(10-23)8-22-17(24)11-28-18-4-3-16(29-18)19(25)26/h2-3,7,12-13,18H,1,4-6,8-11H2,(H,22,24)(H,25,26)/t12?,13-,18?/m0/s1
• InChIKey: FDKYVHXUBQHNQY-XYEKJYRLSA-N
• XLogP: 3.23
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.45
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid?

The IUPAC name of 2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid (CID 89181621) is 2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid.

What is the SMILES notation for 2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid?

The canonical SMILES for 2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid is O=C(CSC1CC=C(C(=O)O)S1)NC[C@H]1CN(CC2C=C(Cl)C(Cl)=CC2)CCO1.

What is the InChIKey of 2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid?

The InChIKey is FDKYVHXUBQHNQY-XYEKJYRLSA-N. The full InChI is InChI=1S/C19H24Cl2N2O4S2/c20-14-2-1-12(7-15(14)21)9-23-5-6-27-13(10-23)8-22-17(24)11-28-18-4-3-16(29-18)19(25)26/h2-3,7,12-13,18H,1,4-6,8-11H2,(H,22,24)(H,25,26)/t12?,13-,18?/m0/s1.

What are the key properties of 2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid?

2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid has a molecular weight of 479.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid is sourced from PubChem (CID 89181621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).