N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide

C26H28N4O5S — CID 142108181

IUPACN-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide
SMILESCN(CCCn1c2c(c(=O)[nH]c1=O)CCCC2)S(=O)c1ccc(N2C(=O)c3ccccc3C2O)cc1
InChIInChI=1S/C26H28N4O5S/c1-28(15-6-16-29-22-10-5-4-9-21(22)23(31)27-26(29)34)36(35)18-13-11-17(12-14-18)30-24(32)19-7-2-3-8-20(19)25(30)33/h2-3,7-8,11-14,24,32H,4-6,9-10,15-16H2,1H3,(H,27,31,34)
InChIKeyQOVABHRPEKPLCP-UHFFFAOYSA-N
MW508.60 g/mol
LogP2.11
Rot. Bonds7

About N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide

N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide (PubChem CID 142108181) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide.

Molecular Properties

Compound NameN-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide
PubChem CID142108181
Molecular FormulaC26H28N4O5S
Molecular Weight508.60 g/mol
Exact Mass508.18
IUPAC NameN-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide
SMILESCN(CCCn1c2c(c(=O)[nH]c1=O)CCCC2)S(=O)c1ccc(N2C(=O)c3ccccc3C2O)cc1
InChIInChI=1S/C26H28N4O5S/c1-28(15-6-16-29-22-10-5-4-9-21(22)23(31)27-26(29)34)36(35)18-13-11-17(12-14-18)30-24(32)19-7-2-3-8-20(19)25(30)33/h2-3,7-8,11-14,24,32H,4-6,9-10,15-16H2,1H3,(H,27,31,34)
InChIKeyQOVABHRPEKPLCP-UHFFFAOYSA-N
XLogP2.11
TPSA115.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide?
The IUPAC name of N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide (CID 142108181) is N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide.
What is the SMILES notation for N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide?
The canonical SMILES for N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide is CN(CCCn1c2c(c(=O)[nH]c1=O)CCCC2)S(=O)c1ccc(N2C(=O)c3ccccc3C2O)cc1.
What is the InChIKey of N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide?
The InChIKey is QOVABHRPEKPLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-28(15-6-16-29-22-10-5-4-9-21(22)23(31)27-26(29)34)36(35)18-13-11-17(12-14-18)30-24(32)19-7-2-3-8-20(19)25(30)33/h2-3,7-8,11-14,24,32H,4-6,9-10,15-16H2,1H3,(H,27,31,34).
What are the key properties of N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide?
N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide has a molecular weight of 508.60 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide is sourced from PubChem (CID 142108181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).