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

C39H40F2N4O4S — CID 59669894

IUPAC6-cyclohexyl-3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[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/C39H40F2N4O4S/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/h4,7-8,11-14,19,23-24,42H,1-3,5-6,9-10,15-18,20-22H2,(H,47,48)
InChIKeyARCXLQWVTRFQJS-UHFFFAOYSA-N
MW698.84 g/mol
LogP7.97
Rot. Bonds10

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

6-cyclohexyl-3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 59669894) has the molecular formula C39H40F2N4O4S and a molecular weight of 698.84 g/mol. Its IUPAC name is 6-cyclohexyl-3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID59669894
Molecular FormulaC39H40F2N4O4S
Molecular Weight698.84 g/mol
Exact Mass698.27
IUPAC Name6-cyclohexyl-3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[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/C39H40F2N4O4S/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/h4,7-8,11-14,19,23-24,42H,1-3,5-6,9-10,15-18,20-22H2,(H,47,48)
InChIKeyARCXLQWVTRFQJS-UHFFFAOYSA-N
XLogP7.97
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.84
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-cyclohexyl-3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 59669894) is 6-cyclohexyl-3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[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 6-cyclohexyl-3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is ARCXLQWVTRFQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N4O4S/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/h4,7-8,11-14,19,23-24,42H,1-3,5-6,9-10,15-18,20-22H2,(H,47,48).
What are the key properties of 6-cyclohexyl-3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 698.84 g/mol, XLogP of 7.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-3-[(cyclopropylmethylamino)methyl]-5-[2-(2,6-difluorophenyl)quinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59669894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).