4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine

C29H27NS — CID 165170987

About 4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine

4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine (PubChem CID 165170987) has the molecular formula C29H27NS and a molecular weight of 423.62 g/mol. Its IUPAC name is 4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine.

Molecular Properties

• Compound Name: 4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine
• PubChem CID: 165170987
• Molecular Formula: C29H27NS
• Molecular Weight: 423.62 g/mol
• Exact Mass: 423.20
• IUPAC Name: 4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine
• SMILES: [2H]C(C)(C)c1cccc2c1ccc1c3cccc(-c4cc(C([2H])(C)/C=C/C)ccn4)c3sc21
• InChI: InChI=1S/C29H27NS/c1-5-8-19(4)20-15-16-30-27(17-20)26-12-7-11-24-25-14-13-22-21(18(2)3)9-6-10-23(22)28(25)31-29(24)26/h5-19H,1-4H3/b8-5+/i18D,19D
• InChIKey: DJDQZPUWNAKZRH-RQMBSHSYSA-N
• XLogP: 9.07
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.62
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine?

The IUPAC name of 4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine (CID 165170987) is 4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine.

What is the SMILES notation for 4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine?

The canonical SMILES for 4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine is [2H]C(C)(C)c1cccc2c1ccc1c3cccc(-c4cc(C([2H])(C)/C=C/C)ccn4)c3sc21.

What is the InChIKey of 4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine?

The InChIKey is DJDQZPUWNAKZRH-RQMBSHSYSA-N. The full InChI is InChI=1S/C29H27NS/c1-5-8-19(4)20-15-16-30-27(17-20)26-12-7-11-24-25-14-13-22-21(18(2)3)9-6-10-23(22)28(25)31-29(24)26/h5-19H,1-4H3/b8-5+/i18D,19D.

What are the key properties of 4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine?

4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine has a molecular weight of 423.62 g/mol, XLogP of 9.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine is sourced from PubChem (CID 165170987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).