N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide

C23H20N4O5S — CID 1292318

IUPACN-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nn2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H20N4O5S/c1-31-16-10-8-15(9-11-16)21(29)26-27-22(30)18-6-2-3-7-19(18)25-23(27)33-14-20(28)24-13-17-5-4-12-32-17/h2-12H,13-14H2,1H3,(H,24,28)(H,26,29)
InChIKeyIHJKYAOJKZMYSM-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.79
Rot. Bonds8

About N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide

N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide (PubChem CID 1292318) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide
PubChem CID1292318
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC NameN-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nn2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H20N4O5S/c1-31-16-10-8-15(9-11-16)21(29)26-27-22(30)18-6-2-3-7-19(18)25-23(27)33-14-20(28)24-13-17-5-4-12-32-17/h2-12H,13-14H2,1H3,(H,24,28)(H,26,29)
InChIKeyIHJKYAOJKZMYSM-UHFFFAOYSA-N
XLogP2.79
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide?
The IUPAC name of N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide (CID 1292318) is N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nn2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide?
The InChIKey is IHJKYAOJKZMYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-31-16-10-8-15(9-11-16)21(29)26-27-22(30)18-6-2-3-7-19(18)25-23(27)33-14-20(28)24-13-17-5-4-12-32-17/h2-12H,13-14H2,1H3,(H,24,28)(H,26,29).
What are the key properties of N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide?
N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide has a molecular weight of 464.50 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 1292318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).