7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one

C24H26N4O5S — CID 3239809

IUPAC7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOCCn1c(=S)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2c1=O
InChIInChI=1S/C24H26N4O5S/c1-31-11-10-28-23(30)18-4-3-17(13-19(18)25-24(28)34)22(29)27-8-6-26(7-9-27)14-16-2-5-20-21(12-16)33-15-32-20/h2-5,12-13H,6-11,14-15H2,1H3,(H,25,34)
InChIKeyVCHMAMZSISRLMP-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.39
Rot. Bonds6

About 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one

7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3239809) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3239809
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOCCn1c(=S)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2c1=O
InChIInChI=1S/C24H26N4O5S/c1-31-11-10-28-23(30)18-4-3-17(13-19(18)25-24(28)34)22(29)27-8-6-26(7-9-27)14-16-2-5-20-21(12-16)33-15-32-20/h2-5,12-13H,6-11,14-15H2,1H3,(H,25,34)
InChIKeyVCHMAMZSISRLMP-UHFFFAOYSA-N
XLogP2.39
TPSA89.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 3239809) is 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one is COCCn1c(=S)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2c1=O.
What is the InChIKey of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is VCHMAMZSISRLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-31-11-10-28-23(30)18-4-3-17(13-19(18)25-24(28)34)22(29)27-8-6-26(7-9-27)14-16-2-5-20-21(12-16)33-15-32-20/h2-5,12-13H,6-11,14-15H2,1H3,(H,25,34).
What are the key properties of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 482.56 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3239809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).