5-[2-(2,4-dimethyl-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

C35H33N5O4S2 — CID 69225665

IUPAC5-[2-(2,4-dimethyl-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)c(-c2ccc3cc(-c4c(-c5ccccc5)c5sc(C(=O)O)cc5n4CC(=O)NCCN4CCOCC4)ccc3n2)s1
InChIInChI=1S/C35H33N5O4S2/c1-21-33(45-22(2)37-21)27-11-8-24-18-25(9-10-26(24)38-27)32-31(23-6-4-3-5-7-23)34-28(19-29(46-34)35(42)43)40(32)20-30(41)36-12-13-39-14-16-44-17-15-39/h3-11,18-19H,12-17,20H2,1-2H3,(H,36,41)(H,42,43)
InChIKeyHPMYUBOIYRENFV-UHFFFAOYSA-N
MW651.81 g/mol
LogP6.47
Rot. Bonds9

About 5-[2-(2,4-dimethyl-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-(2,4-dimethyl-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 69225665) has the molecular formula C35H33N5O4S2 and a molecular weight of 651.81 g/mol. Its IUPAC name is 5-[2-(2,4-dimethyl-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-(2,4-dimethyl-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 CID69225665
Molecular FormulaC35H33N5O4S2
Molecular Weight651.81 g/mol
Exact Mass651.20
IUPAC Name5-[2-(2,4-dimethyl-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)c(-c2ccc3cc(-c4c(-c5ccccc5)c5sc(C(=O)O)cc5n4CC(=O)NCCN4CCOCC4)ccc3n2)s1
InChIInChI=1S/C35H33N5O4S2/c1-21-33(45-22(2)37-21)27-11-8-24-18-25(9-10-26(24)38-27)32-31(23-6-4-3-5-7-23)34-28(19-29(46-34)35(42)43)40(32)20-30(41)36-12-13-39-14-16-44-17-15-39/h3-11,18-19H,12-17,20H2,1-2H3,(H,36,41)(H,42,43)
InChIKeyHPMYUBOIYRENFV-UHFFFAOYSA-N
XLogP6.47
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[2-(2,4-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-dimethyl-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-(2,4-dimethyl-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 69225665) is 5-[2-(2,4-dimethyl-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-(2,4-dimethyl-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-(2,4-dimethyl-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)c(-c2ccc3cc(-c4c(-c5ccccc5)c5sc(C(=O)O)cc5n4CC(=O)NCCN4CCOCC4)ccc3n2)s1.
What is the InChIKey of 5-[2-(2,4-dimethyl-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 HPMYUBOIYRENFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O4S2/c1-21-33(45-22(2)37-21)27-11-8-24-18-25(9-10-26(24)38-27)32-31(23-6-4-3-5-7-23)34-28(19-29(46-34)35(42)43)40(32)20-30(41)36-12-13-39-14-16-44-17-15-39/h3-11,18-19H,12-17,20H2,1-2H3,(H,36,41)(H,42,43).
What are the key properties of 5-[2-(2,4-dimethyl-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-(2,4-dimethyl-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 651.81 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-dimethyl-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 69225665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).