2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate

C22H21N3O6S — CID 90973936

IUPAC2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate
SMILESCc1cc(S(=O)(=O)CCOC=O)cc2c(Nc3cccc4c3CCO4)c(C(N)=O)cnc12
InChIInChI=1S/C22H21N3O6S/c1-13-9-14(32(28,29)8-7-30-12-26)10-16-20(13)24-11-17(22(23)27)21(16)25-18-3-2-4-19-15(18)5-6-31-19/h2-4,9-12H,5-8H2,1H3,(H2,23,27)(H,24,25)
InChIKeyKDPCYICVYBNZSW-UHFFFAOYSA-N
MW455.49 g/mol
LogP2.27
Rot. Bonds8

About 2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate

2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate (PubChem CID 90973936) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate.

Molecular Properties

Compound Name2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate
PubChem CID90973936
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate
SMILESCc1cc(S(=O)(=O)CCOC=O)cc2c(Nc3cccc4c3CCO4)c(C(N)=O)cnc12
InChIInChI=1S/C22H21N3O6S/c1-13-9-14(32(28,29)8-7-30-12-26)10-16-20(13)24-11-17(22(23)27)21(16)25-18-3-2-4-19-15(18)5-6-31-19/h2-4,9-12H,5-8H2,1H3,(H2,23,27)(H,24,25)
InChIKeyKDPCYICVYBNZSW-UHFFFAOYSA-N
XLogP2.27
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate?
The IUPAC name of 2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate (CID 90973936) is 2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate.
What is the SMILES notation for 2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate?
The canonical SMILES for 2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate is Cc1cc(S(=O)(=O)CCOC=O)cc2c(Nc3cccc4c3CCO4)c(C(N)=O)cnc12.
What is the InChIKey of 2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate?
The InChIKey is KDPCYICVYBNZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-13-9-14(32(28,29)8-7-30-12-26)10-16-20(13)24-11-17(22(23)27)21(16)25-18-3-2-4-19-15(18)5-6-31-19/h2-4,9-12H,5-8H2,1H3,(H2,23,27)(H,24,25).
What are the key properties of 2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate?
2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate has a molecular weight of 455.49 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carbamoyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinolin-6-yl]sulfonylethyl formate is sourced from PubChem (CID 90973936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).