(4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate

C27H30N2O5S — CID 59014042

IUPAC(4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate
SMILESCOc1ccc(OC(=O)N(CC(C)=O)Cc2ccc(OCCN3CCc4sccc4C3)cc2)cc1
InChIInChI=1S/C27H30N2O5S/c1-20(30)17-29(27(31)34-25-9-7-23(32-2)8-10-25)18-21-3-5-24(6-4-21)33-15-14-28-13-11-26-22(19-28)12-16-35-26/h3-10,12,16H,11,13-15,17-19H2,1-2H3
InChIKeyLTRLPLUXLXIKFZ-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.78
Rot. Bonds10

About (4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate

(4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate (PubChem CID 59014042) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is (4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate
PubChem CID59014042
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name(4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate
SMILESCOc1ccc(OC(=O)N(CC(C)=O)Cc2ccc(OCCN3CCc4sccc4C3)cc2)cc1
InChIInChI=1S/C27H30N2O5S/c1-20(30)17-29(27(31)34-25-9-7-23(32-2)8-10-25)18-21-3-5-24(6-4-21)33-15-14-28-13-11-26-22(19-28)12-16-35-26/h3-10,12,16H,11,13-15,17-19H2,1-2H3
InChIKeyLTRLPLUXLXIKFZ-UHFFFAOYSA-N
XLogP4.78
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-Oxo-2-(4-{[4-(propan-2-YL)phenoxy]methyl}-4H,5H,6H,7H-thieno[3,2-C]pyridin-5-YL)ethyl]-N-[(oxolan-2-YL)methyl]propanamide
CID 46010619
N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 93169454
(3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione
CID 166857223
N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide
CID 4674779
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenoxyacetamide
CID 5108667
N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylacetamide
CID 42837761
N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylacetamide
CID 42837774
N-(2-{4-[(2-Fluorophenoxy)methyl]-4H,5H,6H,7H-thieno[3,2-C]pyridin-5-YL}-2-oxoethyl)-N-(2-methoxyethyl)acetamide
CID 46011643
N-{2-[4-[(2-Fluorophenoxy)methyl]-6,7-dihydrothieno[3,2-C]pyridin-5(4H)-YL]-2-oxoethyl}-N-(2-methoxyethyl)propanamide
CID 46011648
N-(Butan-2-YL)-N-(2-{4-[(2-fluorophenoxy)methyl]-4H,5H,6H,7H-thieno[3,2-C]pyridin-5-YL}-2-oxoethyl)acetamide
CID 46011680
N-(2-{4-[(2-Fluorophenoxy)methyl]-4H,5H,6H,7H-thieno[3,2-C]pyridin-5-YL}-2-oxoethyl)-N-(3-methoxypropyl)acetamide
CID 46011714
N-(2-{4-[(2-Fluorophenoxy)methyl]-4H,5H,6H,7H-thieno[3,2-C]pyridin-5-YL}-2-oxoethyl)-N-[(oxolan-2-YL)methyl]acetamide
CID 46011748

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate?
The IUPAC name of (4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate (CID 59014042) is (4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate.
What is the SMILES notation for (4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate?
The canonical SMILES for (4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate is COc1ccc(OC(=O)N(CC(C)=O)Cc2ccc(OCCN3CCc4sccc4C3)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate?
The InChIKey is LTRLPLUXLXIKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-20(30)17-29(27(31)34-25-9-7-23(32-2)8-10-25)18-21-3-5-24(6-4-21)33-15-14-28-13-11-26-22(19-28)12-16-35-26/h3-10,12,16H,11,13-15,17-19H2,1-2H3.
What are the key properties of (4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate?
(4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate has a molecular weight of 494.61 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate is sourced from PubChem (CID 59014042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).