[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

C22H27NO5S — CID 55502904

IUPAC[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)N2CCc3sccc3C2)ccc1OCCC(C)C
InChIInChI=1S/C22H27NO5S/c1-15(2)7-10-27-18-5-4-16(12-19(18)26-3)22(25)28-14-21(24)23-9-6-20-17(13-23)8-11-29-20/h4-5,8,11-12,15H,6-7,9-10,13-14H2,1-3H3
InChIKeyZHGRFCAVPPVXOS-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.92
Rot. Bonds8

About [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 55502904) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID55502904
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)N2CCc3sccc3C2)ccc1OCCC(C)C
InChIInChI=1S/C22H27NO5S/c1-15(2)7-10-27-18-5-4-16(12-19(18)26-3)22(25)28-14-21(24)23-9-6-20-17(13-23)8-11-29-20/h4-5,8,11-12,15H,6-7,9-10,13-14H2,1-3H3
InChIKeyZHGRFCAVPPVXOS-UHFFFAOYSA-N
XLogP3.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate with MolForge

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Related Compounds

2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methoxyphenoxy]acetamide
CID 30455552
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18142515
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18141906
[4-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 17476869
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methoxyphenoxy)ethanone
CID 42470135
methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-methylbutanoate
CID 43473111
[3-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 51306324
(E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 30218903
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate
CID 9490767
methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
CID 41390300
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
CID 30001704
4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]benzamide
CID 17461255

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (CID 55502904) is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is COc1cc(C(=O)OCC(=O)N2CCc3sccc3C2)ccc1OCCC(C)C.
What is the InChIKey of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is ZHGRFCAVPPVXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-15(2)7-10-27-18-5-4-16(12-19(18)26-3)22(25)28-14-21(24)23-9-6-20-17(13-23)8-11-29-20/h4-5,8,11-12,15H,6-7,9-10,13-14H2,1-3H3.
What are the key properties of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 417.53 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 55502904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).