4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-3-isocyanothiophen-2-yl]pyridin-2-amine

C19H11Cl2N5S — CID 58095260

IUPAC4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-3-isocyanothiophen-2-yl]pyridin-2-amine
SMILES[C-]#[N+]c1c(-c2ccnc(N)c2)sc(-c2cnc[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H11Cl2N5S/c1-23-17-16(12-3-2-11(20)7-13(12)21)19(14-8-24-9-26-14)27-18(17)10-4-5-25-15(22)6-10/h2-9H,(H2,22,25)(H,24,26)
InChIKeyKLHOLXNCNAEEES-UHFFFAOYSA-N
MW412.31 g/mol
LogP6.31
Rot. Bonds3

About 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-3-isocyanothiophen-2-yl]pyridin-2-amine

4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-3-isocyanothiophen-2-yl]pyridin-2-amine (PubChem CID 58095260) has the molecular formula C19H11Cl2N5S and a molecular weight of 412.31 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-3-isocyanothiophen-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-3-isocyanothiophen-2-yl]pyridin-2-amine
PubChem CID58095260
Molecular FormulaC19H11Cl2N5S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-3-isocyanothiophen-2-yl]pyridin-2-amine
SMILES[C-]#[N+]c1c(-c2ccnc(N)c2)sc(-c2cnc[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H11Cl2N5S/c1-23-17-16(12-3-2-11(20)7-13(12)21)19(14-8-24-9-26-14)27-18(17)10-4-5-25-15(22)6-10/h2-9H,(H2,22,25)(H,24,26)
InChIKeyKLHOLXNCNAEEES-UHFFFAOYSA-N
XLogP6.31
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.31
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-3-isocyanothiophen-2-yl]pyridin-2-amine?
The IUPAC name of 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-3-isocyanothiophen-2-yl]pyridin-2-amine (CID 58095260) is 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-3-isocyanothiophen-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-3-isocyanothiophen-2-yl]pyridin-2-amine?
The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-3-isocyanothiophen-2-yl]pyridin-2-amine is [C-]#[N+]c1c(-c2ccnc(N)c2)sc(-c2cnc[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-3-isocyanothiophen-2-yl]pyridin-2-amine?
The InChIKey is KLHOLXNCNAEEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N5S/c1-23-17-16(12-3-2-11(20)7-13(12)21)19(14-8-24-9-26-14)27-18(17)10-4-5-25-15(22)6-10/h2-9H,(H2,22,25)(H,24,26).
What are the key properties of 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-3-isocyanothiophen-2-yl]pyridin-2-amine?
4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-3-isocyanothiophen-2-yl]pyridin-2-amine has a molecular weight of 412.31 g/mol, XLogP of 6.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-3-isocyanothiophen-2-yl]pyridin-2-amine is sourced from PubChem (CID 58095260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).