5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

C35H30F3N5O4S2 — CID 69225160

IUPAC5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1nc(C(F)(F)F)sc1-c1ccc2cc(-c3c(-c4ccccc4)c4sc(C(=O)O)cc4n3CC(=O)NCCN3CCOCC3)ccc2n1
InChIInChI=1S/C35H30F3N5O4S2/c1-20-31(49-34(40-20)35(36,37)38)25-10-7-22-17-23(8-9-24(22)41-25)30-29(21-5-3-2-4-6-21)32-26(18-27(48-32)33(45)46)43(30)19-28(44)39-11-12-42-13-15-47-16-14-42/h2-10,17-18H,11-16,19H2,1H3,(H,39,44)(H,45,46)
InChIKeyBHXLYMKGHKSLJD-UHFFFAOYSA-N
MW705.78 g/mol
LogP7.18
Rot. Bonds9

About 5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 69225160) has the molecular formula C35H30F3N5O4S2 and a molecular weight of 705.78 g/mol. Its IUPAC name is 5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID69225160
Molecular FormulaC35H30F3N5O4S2
Molecular Weight705.78 g/mol
Exact Mass705.17
IUPAC Name5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1nc(C(F)(F)F)sc1-c1ccc2cc(-c3c(-c4ccccc4)c4sc(C(=O)O)cc4n3CC(=O)NCCN3CCOCC3)ccc2n1
InChIInChI=1S/C35H30F3N5O4S2/c1-20-31(49-34(40-20)35(36,37)38)25-10-7-22-17-23(8-9-24(22)41-25)30-29(21-5-3-2-4-6-21)32-26(18-27(48-32)33(45)46)43(30)19-28(44)39-11-12-42-13-15-47-16-14-42/h2-10,17-18H,11-16,19H2,1H3,(H,39,44)(H,45,46)
InChIKeyBHXLYMKGHKSLJD-UHFFFAOYSA-N
XLogP7.18
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.78
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 69225160) is 5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is Cc1nc(C(F)(F)F)sc1-c1ccc2cc(-c3c(-c4ccccc4)c4sc(C(=O)O)cc4n3CC(=O)NCCN3CCOCC3)ccc2n1.
What is the InChIKey of 5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is BHXLYMKGHKSLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N5O4S2/c1-20-31(49-34(40-20)35(36,37)38)25-10-7-22-17-23(8-9-24(22)41-25)30-29(21-5-3-2-4-6-21)32-26(18-27(48-32)33(45)46)43(30)19-28(44)39-11-12-42-13-15-47-16-14-42/h2-10,17-18H,11-16,19H2,1H3,(H,39,44)(H,45,46).
What are the key properties of 5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 705.78 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69225160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).