3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

C39H34F2N4O4S — CID 69223044

IUPAC3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1sc2c(-c3ccccc3)c(-c3ccc4nc(-c5c(F)cccc5F)ccc4c3)n(CC(=O)N3CCOCC3)c2c1CNCC1CC1
InChIInChI=1S/C39H34F2N4O4S/c40-28-7-4-8-29(41)34(28)31-14-11-25-19-26(12-13-30(25)43-31)35-33(24-5-2-1-3-6-24)38-36(45(35)22-32(46)44-15-17-49-18-16-44)27(37(50-38)39(47)48)21-42-20-23-9-10-23/h1-8,11-14,19,23,42H,9-10,15-18,20-22H2,(H,47,48)
InChIKeyDUGJIVWJRHANJM-UHFFFAOYSA-N
MW692.79 g/mol
LogP7.59
Rot. Bonds10

About 3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 69223044) has the molecular formula C39H34F2N4O4S and a molecular weight of 692.79 g/mol. Its IUPAC name is 3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID69223044
Molecular FormulaC39H34F2N4O4S
Molecular Weight692.79 g/mol
Exact Mass692.23
IUPAC Name3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1sc2c(-c3ccccc3)c(-c3ccc4nc(-c5c(F)cccc5F)ccc4c3)n(CC(=O)N3CCOCC3)c2c1CNCC1CC1
InChIInChI=1S/C39H34F2N4O4S/c40-28-7-4-8-29(41)34(28)31-14-11-25-19-26(12-13-30(25)43-31)35-33(24-5-2-1-3-6-24)38-36(45(35)22-32(46)44-15-17-49-18-16-44)27(37(50-38)39(47)48)21-42-20-23-9-10-23/h1-8,11-14,19,23,42H,9-10,15-18,20-22H2,(H,47,48)
InChIKeyDUGJIVWJRHANJM-UHFFFAOYSA-N
XLogP7.59
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.79
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-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 3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 69223044) is 3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is O=C(O)c1sc2c(-c3ccccc3)c(-c3ccc4nc(-c5c(F)cccc5F)ccc4c3)n(CC(=O)N3CCOCC3)c2c1CNCC1CC1.
What is the InChIKey of 3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is DUGJIVWJRHANJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F2N4O4S/c40-28-7-4-8-29(41)34(28)31-14-11-25-19-26(12-13-30(25)43-31)35-33(24-5-2-1-3-6-24)38-36(45(35)22-32(46)44-15-17-49-18-16-44)27(37(50-38)39(47)48)21-42-20-23-9-10-23/h1-8,11-14,19,23,42H,9-10,15-18,20-22H2,(H,47,48).
What are the key properties of 3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 692.79 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69223044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).