1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone

C27H33BrN2O3S — CID 21471768

IUPAC1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
SMILESCCc1c(CCN2CCC(c3cc4cc(OC)cc(Br)c4o3)CC2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C27H33BrN2O3S/c1-4-21-22-7-12-30(17(2)31)16-26(22)34-25(21)8-11-29-9-5-18(6-10-29)24-14-19-13-20(32-3)15-23(28)27(19)33-24/h13-15,18H,4-12,16H2,1-3H3
InChIKeyODRACAZEXASKMZ-UHFFFAOYSA-N
MW545.54 g/mol
LogP6.15
Rot. Bonds6

About 1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone

1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone (PubChem CID 21471768) has the molecular formula C27H33BrN2O3S and a molecular weight of 545.54 g/mol. Its IUPAC name is 1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
PubChem CID21471768
Molecular FormulaC27H33BrN2O3S
Molecular Weight545.54 g/mol
Exact Mass544.14
IUPAC Name1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
SMILESCCc1c(CCN2CCC(c3cc4cc(OC)cc(Br)c4o3)CC2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C27H33BrN2O3S/c1-4-21-22-7-12-30(17(2)31)16-26(22)34-25(21)8-11-29-9-5-18(6-10-29)24-14-19-13-20(32-3)15-23(28)27(19)33-24/h13-15,18H,4-12,16H2,1-3H3
InChIKeyODRACAZEXASKMZ-UHFFFAOYSA-N
XLogP6.15
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone with MolForge

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Related Compounds

1-[3-ethyl-2-[2-[4-(7-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;hydrochloride
CID 21471833
1-[3-ethyl-2-[2-[4-(6-hydroxy-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 21471909
1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid
CID 21471950
1-[3-ethyl-2-[2-[4-(5-methyl-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 21472011
1-[3-ethyl-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 21471956
11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7215553
1-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92549841
11-acetyl-4-(3-chlorophenyl)-6-[(4-methoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879493
11-acetyl-5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 162652390
ethyl 6-acetyl-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41325008
3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide
CID 10159820
methyl 6-acetyl-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41320619

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone?
The IUPAC name of 1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone (CID 21471768) is 1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone is CCc1c(CCN2CCC(c3cc4cc(OC)cc(Br)c4o3)CC2)sc2c1CCN(C(C)=O)C2.
What is the InChIKey of 1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone?
The InChIKey is ODRACAZEXASKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN2O3S/c1-4-21-22-7-12-30(17(2)31)16-26(22)34-25(21)8-11-29-9-5-18(6-10-29)24-14-19-13-20(32-3)15-23(28)27(19)33-24/h13-15,18H,4-12,16H2,1-3H3.
What are the key properties of 1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone?
1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone has a molecular weight of 545.54 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 21471768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).