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

C19H17Cl2N5OS — CID 59249998

IUPAC(3S,5R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-3,5-dimethylmorpholine
SMILES[C-]#[N+]c1c(N2[C@H](C)COC[C@@H]2C)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N5OS/c1-10-7-27-8-11(2)26(10)19-16(22-3)15(13-5-4-12(20)6-14(13)21)17(28-19)18-23-9-24-25-18/h4-6,9-11H,7-8H2,1-2H3,(H,23,24,25)/t10-,11+
InChIKeyMGUHFJHUIMSGQC-PHIMTYICSA-N
MW434.35 g/mol
LogP5.67
Rot. Bonds3

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

(3S,5R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-3,5-dimethylmorpholine (PubChem CID 59249998) has the molecular formula C19H17Cl2N5OS and a molecular weight of 434.35 g/mol. Its IUPAC name is (3S,5R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-3,5-dimethylmorpholine.

Molecular Properties

Compound Name(3S,5R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-3,5-dimethylmorpholine
PubChem CID59249998
Molecular FormulaC19H17Cl2N5OS
Molecular Weight434.35 g/mol
Exact Mass433.05
IUPAC Name(3S,5R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-3,5-dimethylmorpholine
SMILES[C-]#[N+]c1c(N2[C@H](C)COC[C@@H]2C)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N5OS/c1-10-7-27-8-11(2)26(10)19-16(22-3)15(13-5-4-12(20)6-14(13)21)17(28-19)18-23-9-24-25-18/h4-6,9-11H,7-8H2,1-2H3,(H,23,24,25)/t10-,11+
InChIKeyMGUHFJHUIMSGQC-PHIMTYICSA-N
XLogP5.67
TPSA58.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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 (3S,5R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-3,5-dimethylmorpholine?
The IUPAC name of (3S,5R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-3,5-dimethylmorpholine (CID 59249998) is (3S,5R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-3,5-dimethylmorpholine.
What is the SMILES notation for (3S,5R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-3,5-dimethylmorpholine?
The canonical SMILES for (3S,5R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-3,5-dimethylmorpholine is [C-]#[N+]c1c(N2[C@H](C)COC[C@@H]2C)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of (3S,5R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-3,5-dimethylmorpholine?
The InChIKey is MGUHFJHUIMSGQC-PHIMTYICSA-N. The full InChI is InChI=1S/C19H17Cl2N5OS/c1-10-7-27-8-11(2)26(10)19-16(22-3)15(13-5-4-12(20)6-14(13)21)17(28-19)18-23-9-24-25-18/h4-6,9-11H,7-8H2,1-2H3,(H,23,24,25)/t10-,11+.
What are the key properties of (3S,5R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-3,5-dimethylmorpholine?
(3S,5R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-3,5-dimethylmorpholine has a molecular weight of 434.35 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-3,5-dimethylmorpholine is sourced from PubChem (CID 59249998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).