4-[(4-amino-2-ethyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxymethyl]-N-[2-(1H-indol-2-yl)ethyl]benzenesulfonamide

C29H27N5O3S2 — CID 58965033

IUPAC4-[(4-amino-2-ethyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxymethyl]-N-[2-(1H-indol-2-yl)ethyl]benzenesulfonamide
SMILESCCc1nc2c(N)nc3cc(OCc4ccc(S(=O)(=O)NCCc5cc6ccccc6[nH]5)cc4)ccc3c2s1
InChIInChI=1S/C29H27N5O3S2/c1-2-26-34-27-28(38-26)23-12-9-21(16-25(23)33-29(27)30)37-17-18-7-10-22(11-8-18)39(35,36)31-14-13-20-15-19-5-3-4-6-24(19)32-20/h3-12,15-16,31-32H,2,13-14,17H2,1H3,(H2,30,33)
InChIKeyBSUGYTUOJVDFCW-UHFFFAOYSA-N
MW557.70 g/mol
LogP5.57
Rot. Bonds9

About 4-[(4-amino-2-ethyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxymethyl]-N-[2-(1H-indol-2-yl)ethyl]benzenesulfonamide

4-[(4-amino-2-ethyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxymethyl]-N-[2-(1H-indol-2-yl)ethyl]benzenesulfonamide (PubChem CID 58965033) has the molecular formula C29H27N5O3S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 4-[(4-amino-2-ethyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxymethyl]-N-[2-(1H-indol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-amino-2-ethyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxymethyl]-N-[2-(1H-indol-2-yl)ethyl]benzenesulfonamide
PubChem CID58965033
Molecular FormulaC29H27N5O3S2
Molecular Weight557.70 g/mol
Exact Mass557.16
IUPAC Name4-[(4-amino-2-ethyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxymethyl]-N-[2-(1H-indol-2-yl)ethyl]benzenesulfonamide
SMILESCCc1nc2c(N)nc3cc(OCc4ccc(S(=O)(=O)NCCc5cc6ccccc6[nH]5)cc4)ccc3c2s1
InChIInChI=1S/C29H27N5O3S2/c1-2-26-34-27-28(38-26)23-12-9-21(16-25(23)33-29(27)30)37-17-18-7-10-22(11-8-18)39(35,36)31-14-13-20-15-19-5-3-4-6-24(19)32-20/h3-12,15-16,31-32H,2,13-14,17H2,1H3,(H2,30,33)
InChIKeyBSUGYTUOJVDFCW-UHFFFAOYSA-N
XLogP5.57
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-ethyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxymethyl]-N-[2-(1H-indol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[(4-amino-2-ethyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxymethyl]-N-[2-(1H-indol-2-yl)ethyl]benzenesulfonamide (CID 58965033) is 4-[(4-amino-2-ethyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxymethyl]-N-[2-(1H-indol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[(4-amino-2-ethyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxymethyl]-N-[2-(1H-indol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[(4-amino-2-ethyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxymethyl]-N-[2-(1H-indol-2-yl)ethyl]benzenesulfonamide is CCc1nc2c(N)nc3cc(OCc4ccc(S(=O)(=O)NCCc5cc6ccccc6[nH]5)cc4)ccc3c2s1.
What is the InChIKey of 4-[(4-amino-2-ethyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxymethyl]-N-[2-(1H-indol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is BSUGYTUOJVDFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3S2/c1-2-26-34-27-28(38-26)23-12-9-21(16-25(23)33-29(27)30)37-17-18-7-10-22(11-8-18)39(35,36)31-14-13-20-15-19-5-3-4-6-24(19)32-20/h3-12,15-16,31-32H,2,13-14,17H2,1H3,(H2,30,33).
What are the key properties of 4-[(4-amino-2-ethyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxymethyl]-N-[2-(1H-indol-2-yl)ethyl]benzenesulfonamide?
4-[(4-amino-2-ethyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxymethyl]-N-[2-(1H-indol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 557.70 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-ethyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxymethyl]-N-[2-(1H-indol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 58965033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).