3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid

C21H24Cl2N2O4S — CID 71004253

IUPAC3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1cccc(C(=O)O)c1)NC[C@H]1CN(CC2C=C(Cl)C(Cl)=CC2)CCO1
InChIInChI=1S/C21H24Cl2N2O4S/c22-18-5-4-14(8-19(18)23)11-25-6-7-29-16(12-25)10-24-20(26)13-30-17-3-1-2-15(9-17)21(27)28/h1-3,5,8-9,14,16H,4,6-7,10-13H2,(H,24,26)(H,27,28)/t14?,16-/m0/s1
InChIKeyKHGDSJMRTYIVDH-WMCAAGNKSA-N
MW471.41 g/mol
LogP3.56
Rot. Bonds8

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

3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 71004253) has the molecular formula C21H24Cl2N2O4S and a molecular weight of 471.41 g/mol. Its IUPAC name is 3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid
PubChem CID71004253
Molecular FormulaC21H24Cl2N2O4S
Molecular Weight471.41 g/mol
Exact Mass470.08
IUPAC Name3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1cccc(C(=O)O)c1)NC[C@H]1CN(CC2C=C(Cl)C(Cl)=CC2)CCO1
InChIInChI=1S/C21H24Cl2N2O4S/c22-18-5-4-14(8-19(18)23)11-25-6-7-29-16(12-25)10-24-20(26)13-30-17-3-1-2-15(9-17)21(27)28/h1-3,5,8-9,14,16H,4,6-7,10-13H2,(H,24,26)(H,27,28)/t14?,16-/m0/s1
InChIKeyKHGDSJMRTYIVDH-WMCAAGNKSA-N
XLogP3.56
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid with MolForge

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Related Compounds

N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 71190642
2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide
CID 89355264
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
2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide
CID 71004164
3-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
CID 59009157
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-phenylsulfanylacetamide
CID 78812434
(2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide
CID 89181470
5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 59009106
3-[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylthiophen-2-yl]benzoic acid
CID 59009191
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
CID 71190674
2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid
CID 71004169
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]acetamide
CID 8006468

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid (CID 71004253) is 3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1cccc(C(=O)O)c1)NC[C@H]1CN(CC2C=C(Cl)C(Cl)=CC2)CCO1.
What is the InChIKey of 3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is KHGDSJMRTYIVDH-WMCAAGNKSA-N. The full InChI is InChI=1S/C21H24Cl2N2O4S/c22-18-5-4-14(8-19(18)23)11-25-6-7-29-16(12-25)10-24-20(26)13-30-17-3-1-2-15(9-17)21(27)28/h1-3,5,8-9,14,16H,4,6-7,10-13H2,(H,24,26)(H,27,28)/t14?,16-/m0/s1.
What are the key properties of 3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid?
3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 471.41 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 71004253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).