[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate

C26H24N2O6S — CID 26061661

IUPAC[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1nc2ccccc2c(=O)n1Cc1ccco1)C1(S(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C26H24N2O6S/c29-24-21-12-4-5-13-22(21)27-23(28(24)17-19-9-8-16-33-19)18-34-25(30)26(14-6-7-15-26)35(31,32)20-10-2-1-3-11-20/h1-5,8-13,16H,6-7,14-15,17-18H2
InChIKeyUEHXTJCDEXVOSD-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.87
Rot. Bonds7

About [3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate

[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate (PubChem CID 26061661) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is [3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
PubChem CID26061661
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1nc2ccccc2c(=O)n1Cc1ccco1)C1(S(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C26H24N2O6S/c29-24-21-12-4-5-13-22(21)27-23(28(24)17-19-9-8-16-33-19)18-34-25(30)26(14-6-7-15-26)35(31,32)20-10-2-1-3-11-20/h1-5,8-13,16H,6-7,14-15,17-18H2
InChIKeyUEHXTJCDEXVOSD-UHFFFAOYSA-N
XLogP3.87
TPSA108.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
The IUPAC name of [3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate (CID 26061661) is [3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
The canonical SMILES for [3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate is O=C(OCc1nc2ccccc2c(=O)n1Cc1ccco1)C1(S(=O)(=O)c2ccccc2)CCCC1.
What is the InChIKey of [3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
The InChIKey is UEHXTJCDEXVOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c29-24-21-12-4-5-13-22(21)27-23(28(24)17-19-9-8-16-33-19)18-34-25(30)26(14-6-7-15-26)35(31,32)20-10-2-1-3-11-20/h1-5,8-13,16H,6-7,14-15,17-18H2.
What are the key properties of [3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 26061661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).