(E)-3-[5-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1H-pyrrol-1-ium-2-yl]prop-2-enoic acid

About (E)-3-[5-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1H-pyrrol-1-ium-2-yl]prop-2-enoic acid

(E)-3-[5-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1H-pyrrol-1-ium-2-yl]prop-2-enoic acid (PubChem CID 143197736) has the molecular formula C21H24Cl2N3O4S+ and a molecular weight of 485.41 g/mol. Its IUPAC name is (E)-3-[5-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1H-pyrrol-1-ium-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name	(E)-3-[5-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1H-pyrrol-1-ium-2-yl]prop-2-enoic acid
PubChem CID	143197736
Molecular Formula	C21H24Cl2N3O4S+
Molecular Weight	485.41 g/mol
Exact Mass	484.09
IUPAC Name	(E)-3-[5-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1H-pyrrol-1-ium-2-yl]prop-2-enoic acid
SMILES	O=C(O)/C=C/C1=CC=C(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)[NH2+]1
InChI	InChI=1S/C21H23Cl2N3O4S/c22-17-4-1-14(9-18(17)23)11-26-7-8-30-16(12-26)10-24-19(27)13-31-20-5-2-15(25-20)3-6-21(28)29/h1-6,9,16,25H,7-8,10-13H2,(H,24,27)(H,28,29)/p+1/b6-3+
InChIKey	OZMFAEAZFHUDND-ZZXKWVIFSA-O
XLogP	1.99
TPSA	95.48 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.41
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1H-pyrrol-1-ium-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[5-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1H-pyrrol-1-ium-2-yl]prop-2-enoic acid (CID 143197736) is (E)-3-[5-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1H-pyrrol-1-ium-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1H-pyrrol-1-ium-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[5-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1H-pyrrol-1-ium-2-yl]prop-2-enoic acid is O=C(O)/C=C/C1=CC=C(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)[NH2+]1.

What is the InChIKey of (E)-3-[5-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1H-pyrrol-1-ium-2-yl]prop-2-enoic acid?

The InChIKey is OZMFAEAZFHUDND-ZZXKWVIFSA-O. The full InChI is InChI=1S/C21H23Cl2N3O4S/c22-17-4-1-14(9-18(17)23)11-26-7-8-30-16(12-26)10-24-19(27)13-31-20-5-2-15(25-20)3-6-21(28)29/h1-6,9,16,25H,7-8,10-13H2,(H,24,27)(H,28,29)/p+1/b6-3+.

What are the key properties of (E)-3-[5-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1H-pyrrol-1-ium-2-yl]prop-2-enoic acid?

(E)-3-[5-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1H-pyrrol-1-ium-2-yl]prop-2-enoic acid has a molecular weight of 485.41 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1H-pyrrol-1-ium-2-yl]prop-2-enoic acid is sourced from PubChem (CID 143197736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).