3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

C30H36N2O4S — CID 93169504

IUPAC3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCOc1cccc(C(=O)N(CCC(C)C)CC(=O)N2CCc3sccc3[C@H]2COc2ccc(C)cc2)c1
InChIInChI=1S/C30H36N2O4S/c1-21(2)12-15-31(30(34)23-6-5-7-25(18-23)35-4)19-29(33)32-16-13-28-26(14-17-37-28)27(32)20-36-24-10-8-22(3)9-11-24/h5-11,14,17-18,21,27H,12-13,15-16,19-20H2,1-4H3/t27-/m1/s1
InChIKeyXJOPWKSSZKHEIC-HHHXNRCGSA-N
MW520.70 g/mol
LogP5.76
Rot. Bonds10

About 3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 93169504) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is 3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
PubChem CID93169504
Molecular FormulaC30H36N2O4S
Molecular Weight520.70 g/mol
Exact Mass520.24
IUPAC Name3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCOc1cccc(C(=O)N(CCC(C)C)CC(=O)N2CCc3sccc3[C@H]2COc2ccc(C)cc2)c1
InChIInChI=1S/C30H36N2O4S/c1-21(2)12-15-31(30(34)23-6-5-7-25(18-23)35-4)19-29(33)32-16-13-28-26(14-17-37-28)27(32)20-36-24-10-8-22(3)9-11-24/h5-11,14,17-18,21,27H,12-13,15-16,19-20H2,1-4H3/t27-/m1/s1
InChIKeyXJOPWKSSZKHEIC-HHHXNRCGSA-N
XLogP5.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 46011390
3-methoxy-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 93169081
3-fluoro-N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 46011600
N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide
CID 93170476
3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 93169019
3-methoxy-N-(3-methoxypropyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93169282
N-(cyclopropylmethyl)-3-methoxy-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93169471
N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
CID 46009888
N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 93167517
3-fluoro-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 46011419
4-fluoro-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93169476
2-methyl-N-(3-methylbutyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93169503

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of 3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 93169504) is 3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is COc1cccc(C(=O)N(CCC(C)C)CC(=O)N2CCc3sccc3[C@H]2COc2ccc(C)cc2)c1.
What is the InChIKey of 3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is XJOPWKSSZKHEIC-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-21(2)12-15-31(30(34)23-6-5-7-25(18-23)35-4)19-29(33)32-16-13-28-26(14-17-37-28)27(32)20-36-24-10-8-22(3)9-11-24/h5-11,14,17-18,21,27H,12-13,15-16,19-20H2,1-4H3/t27-/m1/s1.
What are the key properties of 3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 520.70 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93169504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).