(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide

C23H24Cl2N2O3S — CID 18405779

IUPAC(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide
SMILESCCC#CCOc1ccc(CCNC(=O)/C(=N/SC)c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C23H24Cl2N2O3S/c1-4-5-6-13-30-20-10-7-16(14-21(20)29-2)11-12-26-23(28)22(27-31-3)17-8-9-18(24)19(25)15-17/h7-10,14-15H,4,11-13H2,1-3H3,(H,26,28)/b27-22+
InChIKeyQTHNXLAJKBCYET-HPNDGRJYSA-N
MW479.43 g/mol
LogP5.22
Rot. Bonds9

About (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide

(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide (PubChem CID 18405779) has the molecular formula C23H24Cl2N2O3S and a molecular weight of 479.43 g/mol. Its IUPAC name is (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide.

Molecular Properties

Compound Name(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide
PubChem CID18405779
Molecular FormulaC23H24Cl2N2O3S
Molecular Weight479.43 g/mol
Exact Mass478.09
IUPAC Name(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide
SMILESCCC#CCOc1ccc(CCNC(=O)/C(=N/SC)c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C23H24Cl2N2O3S/c1-4-5-6-13-30-20-10-7-16(14-21(20)29-2)11-12-26-23(28)22(27-31-3)17-8-9-18(24)19(25)15-17/h7-10,14-15H,4,11-13H2,1-3H3,(H,26,28)/b27-22+
InChIKeyQTHNXLAJKBCYET-HPNDGRJYSA-N
XLogP5.22
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide
CID 18405783
(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide
CID 18405788
(E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide
CID 58819042
(2S)-2-(methanesulfonamido)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]propanamide
CID 11349573
2-(4-chlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-methoxyiminoacetamide
CID 73193276
2-(3,4-dimethoxyphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide
CID 18412065
3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide
CID 20627121
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide
CID 87905922
2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-iodoiminoacetamide
CID 154039597
2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide
CID 23446799
N'-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2250005
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide
CID 18412067

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide?
The IUPAC name of (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide (CID 18405779) is (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide.
What is the SMILES notation for (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide?
The canonical SMILES for (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide is CCC#CCOc1ccc(CCNC(=O)/C(=N/SC)c2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide?
The InChIKey is QTHNXLAJKBCYET-HPNDGRJYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O3S/c1-4-5-6-13-30-20-10-7-16(14-21(20)29-2)11-12-26-23(28)22(27-31-3)17-8-9-18(24)19(25)15-17/h7-10,14-15H,4,11-13H2,1-3H3,(H,26,28)/b27-22+.
What are the key properties of (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide?
(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide has a molecular weight of 479.43 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide is sourced from PubChem (CID 18405779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).