2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pent-4-ynoic acid

C24H32N4O6S — CID 10029120

IUPAC2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pent-4-ynoic acid
SMILESCCCCS(=O)(=O)NC(CC#Cc1ccc2[nH]c(=O)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O
InChIInChI=1S/C24H32N4O6S/c1-2-3-15-35(33,34)27-21(23(30)31)6-4-5-18-7-8-20-19(16-18)22(29)28(24(32)26-20)14-11-17-9-12-25-13-10-17/h7-8,16-17,21,25,27H,2-3,6,9-15H2,1H3,(H,26,32)(H,30,31)
InChIKeyXXKSQVUDIFBORE-UHFFFAOYSA-N
MW504.61 g/mol
LogP0.99
Rot. Bonds10

About 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pent-4-ynoic acid

2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pent-4-ynoic acid (PubChem CID 10029120) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pent-4-ynoic acid.

Molecular Properties

Compound Name2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pent-4-ynoic acid
PubChem CID10029120
Molecular FormulaC24H32N4O6S
Molecular Weight504.61 g/mol
Exact Mass504.20
IUPAC Name2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pent-4-ynoic acid
SMILESCCCCS(=O)(=O)NC(CC#Cc1ccc2[nH]c(=O)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O
InChIInChI=1S/C24H32N4O6S/c1-2-3-15-35(33,34)27-21(23(30)31)6-4-5-18-7-8-20-19(16-18)22(29)28(24(32)26-20)14-11-17-9-12-25-13-10-17/h7-8,16-17,21,25,27H,2-3,6,9-15H2,1H3,(H,26,32)(H,30,31)
InChIKeyXXKSQVUDIFBORE-UHFFFAOYSA-N
XLogP0.99
TPSA150.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pent-4-ynoic acid?
The IUPAC name of 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pent-4-ynoic acid (CID 10029120) is 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pent-4-ynoic acid.
What is the SMILES notation for 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pent-4-ynoic acid?
The canonical SMILES for 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pent-4-ynoic acid is CCCCS(=O)(=O)NC(CC#Cc1ccc2[nH]c(=O)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O.
What is the InChIKey of 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pent-4-ynoic acid?
The InChIKey is XXKSQVUDIFBORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6S/c1-2-3-15-35(33,34)27-21(23(30)31)6-4-5-18-7-8-20-19(16-18)22(29)28(24(32)26-20)14-11-17-9-12-25-13-10-17/h7-8,16-17,21,25,27H,2-3,6,9-15H2,1H3,(H,26,32)(H,30,31).
What are the key properties of 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pent-4-ynoic acid?
2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pent-4-ynoic acid has a molecular weight of 504.61 g/mol, XLogP of 0.99, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pent-4-ynoic acid is sourced from PubChem (CID 10029120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).