(2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide

C40H35F2N3O4S — CID 15542662

IUPAC(2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide
SMILESC[C@H](CO)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)c2ccccc2)cn3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C40H35F2N3O4S/c1-25(24-46)39(49)43-29-18-16-28(17-19-29)38-31(21-44(2)20-26-10-5-3-6-11-26)35-37(48)32(36(47)27-12-7-4-8-13-27)23-45(40(35)50-38)22-30-33(41)14-9-15-34(30)42/h3-19,23,25,46H,20-22,24H2,1-2H3,(H,43,49)/t25-/m1/s1
InChIKeySCVUMXDOOFQQCN-RUZDIDTESA-N
MW691.80 g/mol
LogP7.49
Rot. Bonds12

About (2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide

(2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide (PubChem CID 15542662) has the molecular formula C40H35F2N3O4S and a molecular weight of 691.80 g/mol. Its IUPAC name is (2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide
PubChem CID15542662
Molecular FormulaC40H35F2N3O4S
Molecular Weight691.80 g/mol
Exact Mass691.23
IUPAC Name(2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide
SMILESC[C@H](CO)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)c2ccccc2)cn3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C40H35F2N3O4S/c1-25(24-46)39(49)43-29-18-16-28(17-19-29)38-31(21-44(2)20-26-10-5-3-6-11-26)35-37(48)32(36(47)27-12-7-4-8-13-27)23-45(40(35)50-38)22-30-33(41)14-9-15-34(30)42/h3-19,23,25,46H,20-22,24H2,1-2H3,(H,43,49)/t25-/m1/s1
InChIKeySCVUMXDOOFQQCN-RUZDIDTESA-N
XLogP7.49
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.80
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide?
The IUPAC name of (2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide (CID 15542662) is (2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide?
The canonical SMILES for (2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide is C[C@H](CO)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)c2ccccc2)cn3Cc2c(F)cccc2F)cc1.
What is the InChIKey of (2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide?
The InChIKey is SCVUMXDOOFQQCN-RUZDIDTESA-N. The full InChI is InChI=1S/C40H35F2N3O4S/c1-25(24-46)39(49)43-29-18-16-28(17-19-29)38-31(21-44(2)20-26-10-5-3-6-11-26)35-37(48)32(36(47)27-12-7-4-8-13-27)23-45(40(35)50-38)22-30-33(41)14-9-15-34(30)42/h3-19,23,25,46H,20-22,24H2,1-2H3,(H,43,49)/t25-/m1/s1.
What are the key properties of (2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide?
(2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide has a molecular weight of 691.80 g/mol, XLogP of 7.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide is sourced from PubChem (CID 15542662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).