N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C22H19N3O2S2 — CID 87020530

About N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 87020530) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
• PubChem CID: 87020530
• Molecular Formula: C22H19N3O2S2
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.09
• IUPAC Name: N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
• SMILES: C=CCn1c(=S)[nH]c2cc(C(=O)NCCc3csc4ccccc34)ccc2c1=O
• InChI: InChI=1S/C22H19N3O2S2/c1-2-11-25-21(27)17-8-7-14(12-18(17)24-22(25)28)20(26)23-10-9-15-13-29-19-6-4-3-5-16(15)19/h2-8,12-13H,1,9-11H2,(H,23,26)(H,24,28)
• InChIKey: ZICYWTMHRABBTR-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 66.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 87020530) is N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The canonical SMILES for N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)NCCc3csc4ccccc34)ccc2c1=O.

What is the InChIKey of N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The InChIKey is ZICYWTMHRABBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-2-11-25-21(27)17-8-7-14(12-18(17)24-22(25)28)20(26)23-10-9-15-13-29-19-6-4-3-5-16(15)19/h2-8,12-13H,1,9-11H2,(H,23,26)(H,24,28).

What are the key properties of N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 87020530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).