N-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide

C28H21N3O2S2 — CID 66906943

IUPACN-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide
SMILESCc1c(N(Cc2cccc3cccnc23)S(=O)(=O)c2cccc3cnccc23)sc2ccccc12
InChIInChI=1S/C28H21N3O2S2/c1-19-23-11-2-3-12-25(23)34-28(19)31(18-22-9-4-7-20-10-6-15-30-27(20)22)35(32,33)26-13-5-8-21-17-29-16-14-24(21)26/h2-17H,18H2,1H3
InChIKeyPHGPQFQRNRUJPN-UHFFFAOYSA-N
MW495.63 g/mol
LogP6.70
Rot. Bonds5

About N-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide

N-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide (PubChem CID 66906943) has the molecular formula C28H21N3O2S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide
PubChem CID66906943
Molecular FormulaC28H21N3O2S2
Molecular Weight495.63 g/mol
Exact Mass495.11
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide
SMILESCc1c(N(Cc2cccc3cccnc23)S(=O)(=O)c2cccc3cnccc23)sc2ccccc12
InChIInChI=1S/C28H21N3O2S2/c1-19-23-11-2-3-12-25(23)34-28(19)31(18-22-9-4-7-20-10-6-15-30-27(20)22)35(32,33)26-13-5-8-21-17-29-16-14-24(21)26/h2-17H,18H2,1H3
InChIKeyPHGPQFQRNRUJPN-UHFFFAOYSA-N
XLogP6.70
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide 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 N-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide (CID 66906943) is N-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide is Cc1c(N(Cc2cccc3cccnc23)S(=O)(=O)c2cccc3cnccc23)sc2ccccc12.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide?
The InChIKey is PHGPQFQRNRUJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O2S2/c1-19-23-11-2-3-12-25(23)34-28(19)31(18-22-9-4-7-20-10-6-15-30-27(20)22)35(32,33)26-13-5-8-21-17-29-16-14-24(21)26/h2-17H,18H2,1H3.
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide has a molecular weight of 495.63 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 66906943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).