N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride

C36H36ClF2N3O3S — CID 19365542

IUPACN-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride
SMILESCCC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)C(C)C)cn3Cc2c(F)cccc2F)cc1.Cl
InChIInChI=1S/C36H35F2N3O3S.ClH/c1-5-31(42)39-25-16-14-24(15-17-25)35-27(19-40(4)18-23-10-7-6-8-11-23)32-34(44)28(33(43)22(2)3)21-41(36(32)45-35)20-26-29(37)12-9-13-30(26)38;/h6-17,21-22H,5,18-20H2,1-4H3,(H,39,42);1H
InChIKeyRHPOKRWOTPWVTR-UHFFFAOYSA-N
MW664.22 g/mol
LogP8.30
Rot. Bonds11

About N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride

N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride (PubChem CID 19365542) has the molecular formula C36H36ClF2N3O3S and a molecular weight of 664.22 g/mol. Its IUPAC name is N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride
PubChem CID19365542
Molecular FormulaC36H36ClF2N3O3S
Molecular Weight664.22 g/mol
Exact Mass663.21
IUPAC NameN-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride
SMILESCCC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)C(C)C)cn3Cc2c(F)cccc2F)cc1.Cl
InChIInChI=1S/C36H35F2N3O3S.ClH/c1-5-31(42)39-25-16-14-24(15-17-25)35-27(19-40(4)18-23-10-7-6-8-11-23)32-34(44)28(33(43)22(2)3)21-41(36(32)45-35)20-26-29(37)12-9-13-30(26)38;/h6-17,21-22H,5,18-20H2,1-4H3,(H,39,42);1H
InChIKeyRHPOKRWOTPWVTR-UHFFFAOYSA-N
XLogP8.30
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.22
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride?
The IUPAC name of N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride (CID 19365542) is N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride.
What is the SMILES notation for N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride?
The canonical SMILES for N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride is CCC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)C(C)C)cn3Cc2c(F)cccc2F)cc1.Cl.
What is the InChIKey of N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride?
The InChIKey is RHPOKRWOTPWVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N3O3S.ClH/c1-5-31(42)39-25-16-14-24(15-17-25)35-27(19-40(4)18-23-10-7-6-8-11-23)32-34(44)28(33(43)22(2)3)21-41(36(32)45-35)20-26-29(37)12-9-13-30(26)38;/h6-17,21-22H,5,18-20H2,1-4H3,(H,39,42);1H.
What are the key properties of N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride?
N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride has a molecular weight of 664.22 g/mol, XLogP of 8.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]propanamide;hydrochloride is sourced from PubChem (CID 19365542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).