4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one

C30H29N5O3S — CID 43902948

About 4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one

4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 43902948) has the molecular formula C30H29N5O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

• Compound Name: 4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
• PubChem CID: 43902948
• Molecular Formula: C30H29N5O3S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.20
• IUPAC Name: 4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
• SMILES: O=C1CC(c2cccs2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(Nc3ccccc3)c21
• InChI: InChI=1S/C30H29N5O3S/c36-24-17-21(27-7-4-14-39-27)16-23-28(24)29(31-22-5-2-1-3-6-22)33-30(32-23)35-12-10-34(11-13-35)18-20-8-9-25-26(15-20)38-19-37-25/h1-9,14-15,21H,10-13,16-19H2,(H,31,32,33)
• InChIKey: WTYOKVZBLMIYEA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?

The IUPAC name of 4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one (CID 43902948) is 4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one.

What is the SMILES notation for 4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?

The canonical SMILES for 4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one is O=C1CC(c2cccs2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(Nc3ccccc3)c21.

What is the InChIKey of 4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?

The InChIKey is WTYOKVZBLMIYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3S/c36-24-17-21(27-7-4-14-39-27)16-23-28(24)29(31-22-5-2-1-3-6-22)33-30(32-23)35-12-10-34(11-13-35)18-20-8-9-25-26(15-20)38-19-37-25/h1-9,14-15,21H,10-13,16-19H2,(H,31,32,33).

What are the key properties of 4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?

4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 539.66 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 43902948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).