(2S)-2-[6-(4-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)-2,4-dioxoquinazolin-3-yl]butanedioic acid

C23H17ClN2O9S — CID 59814773

IUPAC(2S)-2-[6-(4-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)-2,4-dioxoquinazolin-3-yl]butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)n1c(=O)c2cc(S(=O)(=O)c3ccc(Cl)cc3)ccc2n(Cc2ccco2)c1=O
InChIInChI=1S/C23H17ClN2O9S/c24-13-3-5-15(6-4-13)36(33,34)16-7-8-18-17(10-16)21(29)26(19(22(30)31)11-20(27)28)23(32)25(18)12-14-2-1-9-35-14/h1-10,19H,11-12H2,(H,27,28)(H,30,31)/t19-/m0/s1
InChIKeyMHEMYEJQPMWRPF-IBGZPJMESA-N
MW532.91 g/mol
LogP2.39
Rot. Bonds8

About (2S)-2-[6-(4-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)-2,4-dioxoquinazolin-3-yl]butanedioic acid

(2S)-2-[6-(4-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)-2,4-dioxoquinazolin-3-yl]butanedioic acid (PubChem CID 59814773) has the molecular formula C23H17ClN2O9S and a molecular weight of 532.91 g/mol. Its IUPAC name is (2S)-2-[6-(4-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)-2,4-dioxoquinazolin-3-yl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[6-(4-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)-2,4-dioxoquinazolin-3-yl]butanedioic acid
PubChem CID59814773
Molecular FormulaC23H17ClN2O9S
Molecular Weight532.91 g/mol
Exact Mass532.03
IUPAC Name(2S)-2-[6-(4-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)-2,4-dioxoquinazolin-3-yl]butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)n1c(=O)c2cc(S(=O)(=O)c3ccc(Cl)cc3)ccc2n(Cc2ccco2)c1=O
InChIInChI=1S/C23H17ClN2O9S/c24-13-3-5-15(6-4-13)36(33,34)16-7-8-18-17(10-16)21(29)26(19(22(30)31)11-20(27)28)23(32)25(18)12-14-2-1-9-35-14/h1-10,19H,11-12H2,(H,27,28)(H,30,31)/t19-/m0/s1
InChIKeyMHEMYEJQPMWRPF-IBGZPJMESA-N
XLogP2.39
TPSA165.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.91
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(4-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)-2,4-dioxoquinazolin-3-yl]butanedioic acid?
The IUPAC name of (2S)-2-[6-(4-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)-2,4-dioxoquinazolin-3-yl]butanedioic acid (CID 59814773) is (2S)-2-[6-(4-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)-2,4-dioxoquinazolin-3-yl]butanedioic acid.
What is the SMILES notation for (2S)-2-[6-(4-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)-2,4-dioxoquinazolin-3-yl]butanedioic acid?
The canonical SMILES for (2S)-2-[6-(4-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)-2,4-dioxoquinazolin-3-yl]butanedioic acid is O=C(O)C[C@@H](C(=O)O)n1c(=O)c2cc(S(=O)(=O)c3ccc(Cl)cc3)ccc2n(Cc2ccco2)c1=O.
What is the InChIKey of (2S)-2-[6-(4-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)-2,4-dioxoquinazolin-3-yl]butanedioic acid?
The InChIKey is MHEMYEJQPMWRPF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H17ClN2O9S/c24-13-3-5-15(6-4-13)36(33,34)16-7-8-18-17(10-16)21(29)26(19(22(30)31)11-20(27)28)23(32)25(18)12-14-2-1-9-35-14/h1-10,19H,11-12H2,(H,27,28)(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[6-(4-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)-2,4-dioxoquinazolin-3-yl]butanedioic acid?
(2S)-2-[6-(4-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)-2,4-dioxoquinazolin-3-yl]butanedioic acid has a molecular weight of 532.91 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(4-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)-2,4-dioxoquinazolin-3-yl]butanedioic acid is sourced from PubChem (CID 59814773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).