(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine

C19H17Cl2N5OS — CID 59250004

IUPAC(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine
SMILES[C-]#[N+]c1c(N2CCO[C@H](CC)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N5OS/c1-3-12-9-26(6-7-27-12)19-16(22-2)15(13-5-4-11(20)8-14(13)21)17(28-19)18-23-10-24-25-18/h4-5,8,10,12H,3,6-7,9H2,1H3,(H,23,24,25)/t12-/m1/s1
InChIKeyOHIJUAXVKKCNNO-GFCCVEGCSA-N
MW434.35 g/mol
LogP5.67
Rot. Bonds4

About (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine

(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine (PubChem CID 59250004) has the molecular formula C19H17Cl2N5OS and a molecular weight of 434.35 g/mol. Its IUPAC name is (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine.

Molecular Properties

Compound Name(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine
PubChem CID59250004
Molecular FormulaC19H17Cl2N5OS
Molecular Weight434.35 g/mol
Exact Mass433.05
IUPAC Name(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine
SMILES[C-]#[N+]c1c(N2CCO[C@H](CC)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N5OS/c1-3-12-9-26(6-7-27-12)19-16(22-2)15(13-5-4-11(20)8-14(13)21)17(28-19)18-23-10-24-25-18/h4-5,8,10,12H,3,6-7,9H2,1H3,(H,23,24,25)/t12-/m1/s1
InChIKeyOHIJUAXVKKCNNO-GFCCVEGCSA-N
XLogP5.67
TPSA58.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.35
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine?
The IUPAC name of (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine (CID 59250004) is (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine.
What is the SMILES notation for (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine?
The canonical SMILES for (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine is [C-]#[N+]c1c(N2CCO[C@H](CC)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine?
The InChIKey is OHIJUAXVKKCNNO-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17Cl2N5OS/c1-3-12-9-26(6-7-27-12)19-16(22-2)15(13-5-4-11(20)8-14(13)21)17(28-19)18-23-10-24-25-18/h4-5,8,10,12H,3,6-7,9H2,1H3,(H,23,24,25)/t12-/m1/s1.
What are the key properties of (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine?
(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine has a molecular weight of 434.35 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine is sourced from PubChem (CID 59250004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).