N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide

C27H29ClN2O3S — CID 93166177

IUPACN-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccc(Cl)cc2)C(C)C)cc1
InChIInChI=1S/C27H29ClN2O3S/c1-18(2)30(27(32)20-6-4-19(3)5-7-20)16-26(31)29-14-12-25-23(13-15-34-25)24(29)17-33-22-10-8-21(28)9-11-22/h4-11,13,15,18,24H,12,14,16-17H2,1-3H3/t24-/m0/s1
InChIKeyGAIAIVQQSMYMTK-DEOSSOPVSA-N
MW497.06 g/mol
LogP5.77
Rot. Bonds7

About N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide

N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 93166177) has the molecular formula C27H29ClN2O3S and a molecular weight of 497.06 g/mol. Its IUPAC name is N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
PubChem CID93166177
Molecular FormulaC27H29ClN2O3S
Molecular Weight497.06 g/mol
Exact Mass496.16
IUPAC NameN-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccc(Cl)cc2)C(C)C)cc1
InChIInChI=1S/C27H29ClN2O3S/c1-18(2)30(27(32)20-6-4-19(3)5-7-20)16-26(31)29-14-12-25-23(13-15-34-25)24(29)17-33-22-10-8-21(28)9-11-22/h4-11,13,15,18,24H,12,14,16-17H2,1-3H3/t24-/m0/s1
InChIKeyGAIAIVQQSMYMTK-DEOSSOPVSA-N
XLogP5.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide with MolForge

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Related Compounds

N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
CID 93166223
N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 93169151
N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 46010132
N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylacetamide
CID 46011454
3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 46009926
N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 46011465
1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea
CID 46010274
N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 93167582
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylfuran-2-carboxamide
CID 93166166
N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 42837779
N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 93169148
1-butan-2-yl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea
CID 46010282

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide (CID 93166177) is N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide is Cc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccc(Cl)cc2)C(C)C)cc1.
What is the InChIKey of N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide?
The InChIKey is GAIAIVQQSMYMTK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29ClN2O3S/c1-18(2)30(27(32)20-6-4-19(3)5-7-20)16-26(31)29-14-12-25-23(13-15-34-25)24(29)17-33-22-10-8-21(28)9-11-22/h4-11,13,15,18,24H,12,14,16-17H2,1-3H3/t24-/m0/s1.
What are the key properties of N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide?
N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 497.06 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 93166177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).