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

C38H39N5O4S2 — CID 69225388

IUPAC5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-3-[(2-methylpropylamino)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1nc(C)c(-c2ccc3cc(-c4c(-c5ccccc5)c5sc(C(=O)O)c(CNCC(C)C)c5n4CC(=O)N4CCOCC4)ccc3n2)s1
InChIInChI=1S/C38H39N5O4S2/c1-22(2)19-39-20-28-34-37(49-36(28)38(45)46)32(25-8-6-5-7-9-25)33(43(34)21-31(44)42-14-16-47-17-15-42)27-11-12-29-26(18-27)10-13-30(41-29)35-23(3)40-24(4)48-35/h5-13,18,22,39H,14-17,19-21H2,1-4H3,(H,45,46)
InChIKeyYCKYMBDQWDEJCT-UHFFFAOYSA-N
MW693.90 g/mol
LogP7.63
Rot. Bonds10

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

5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-3-[(2-methylpropylamino)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 69225388) has the molecular formula C38H39N5O4S2 and a molecular weight of 693.90 g/mol. Its IUPAC name is 5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-3-[(2-methylpropylamino)methyl]-4-(2-morpholin-4-yl-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]-3-[(2-methylpropylamino)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID69225388
Molecular FormulaC38H39N5O4S2
Molecular Weight693.90 g/mol
Exact Mass693.24
IUPAC Name5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-3-[(2-methylpropylamino)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1nc(C)c(-c2ccc3cc(-c4c(-c5ccccc5)c5sc(C(=O)O)c(CNCC(C)C)c5n4CC(=O)N4CCOCC4)ccc3n2)s1
InChIInChI=1S/C38H39N5O4S2/c1-22(2)19-39-20-28-34-37(49-36(28)38(45)46)32(25-8-6-5-7-9-25)33(43(34)21-31(44)42-14-16-47-17-15-42)27-11-12-29-26(18-27)10-13-30(41-29)35-23(3)40-24(4)48-35/h5-13,18,22,39H,14-17,19-21H2,1-4H3,(H,45,46)
InChIKeyYCKYMBDQWDEJCT-UHFFFAOYSA-N
XLogP7.63
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.90
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-3-[(2-methylpropylamino)methyl]-4-(2-morpholin-4-yl-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]-3-[(2-methylpropylamino)methyl]-4-(2-morpholin-4-yl-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]-3-[(2-methylpropylamino)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 69225388) is 5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-3-[(2-methylpropylamino)methyl]-4-(2-morpholin-4-yl-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]-3-[(2-methylpropylamino)methyl]-4-(2-morpholin-4-yl-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]-3-[(2-methylpropylamino)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is Cc1nc(C)c(-c2ccc3cc(-c4c(-c5ccccc5)c5sc(C(=O)O)c(CNCC(C)C)c5n4CC(=O)N4CCOCC4)ccc3n2)s1.
What is the InChIKey of 5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-3-[(2-methylpropylamino)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is YCKYMBDQWDEJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O4S2/c1-22(2)19-39-20-28-34-37(49-36(28)38(45)46)32(25-8-6-5-7-9-25)33(43(34)21-31(44)42-14-16-47-17-15-42)27-11-12-29-26(18-27)10-13-30(41-29)35-23(3)40-24(4)48-35/h5-13,18,22,39H,14-17,19-21H2,1-4H3,(H,45,46).
What are the key properties of 5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-3-[(2-methylpropylamino)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-3-[(2-methylpropylamino)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 693.90 g/mol, XLogP of 7.63, 10 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]-3-[(2-methylpropylamino)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69225388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).