N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide

C30H30N2O5S2 — CID 142465081

IUPACN-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)NS(=O)(=O)CCO)c3c(OC(C)c4ccccc4)ccc(C)c3n2)sc2c1CCC=C2
InChIInChI=1S/C30H30N2O5S2/c1-18-13-14-25(37-20(3)21-9-5-4-6-10-21)27-23(30(34)32-39(35,36)16-15-33)17-24(31-28(18)27)29-19(2)22-11-7-8-12-26(22)38-29/h4-6,8-10,12-14,17,20,33H,7,11,15-16H2,1-3H3,(H,32,34)
InChIKeyKJFZUNWFZKWWSG-UHFFFAOYSA-N
MW562.71 g/mol
LogP5.73
Rot. Bonds8

About N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide

N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide (PubChem CID 142465081) has the molecular formula C30H30N2O5S2 and a molecular weight of 562.71 g/mol. Its IUPAC name is N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide
PubChem CID142465081
Molecular FormulaC30H30N2O5S2
Molecular Weight562.71 g/mol
Exact Mass562.16
IUPAC NameN-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)NS(=O)(=O)CCO)c3c(OC(C)c4ccccc4)ccc(C)c3n2)sc2c1CCC=C2
InChIInChI=1S/C30H30N2O5S2/c1-18-13-14-25(37-20(3)21-9-5-4-6-10-21)27-23(30(34)32-39(35,36)16-15-33)17-24(31-28(18)27)29-19(2)22-11-7-8-12-26(22)38-29/h4-6,8-10,12-14,17,20,33H,7,11,15-16H2,1-3H3,(H,32,34)
InChIKeyKJFZUNWFZKWWSG-UHFFFAOYSA-N
XLogP5.73
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide?
The IUPAC name of N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide (CID 142465081) is N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide.
What is the SMILES notation for N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide?
The canonical SMILES for N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide is Cc1c(-c2cc(C(=O)NS(=O)(=O)CCO)c3c(OC(C)c4ccccc4)ccc(C)c3n2)sc2c1CCC=C2.
What is the InChIKey of N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide?
The InChIKey is KJFZUNWFZKWWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5S2/c1-18-13-14-25(37-20(3)21-9-5-4-6-10-21)27-23(30(34)32-39(35,36)16-15-33)17-24(31-28(18)27)29-19(2)22-11-7-8-12-26(22)38-29/h4-6,8-10,12-14,17,20,33H,7,11,15-16H2,1-3H3,(H,32,34).
What are the key properties of N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide?
N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide has a molecular weight of 562.71 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide is sourced from PubChem (CID 142465081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).