ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H27N3O3S2 — CID 46305021

IUPACethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)Sc2cc(-c3ccccc3)ncn2)sc2c1CCCC2
InChIInChI=1S/C25H27N3O3S2/c1-3-19(32-21-14-18(26-15-27-21)16-10-6-5-7-11-16)23(29)28-24-22(25(30)31-4-2)17-12-8-9-13-20(17)33-24/h5-7,10-11,14-15,19H,3-4,8-9,12-13H2,1-2H3,(H,28,29)
InChIKeyXESUXSLALDGVSY-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.77
Rot. Bonds8

About ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 46305021) has the molecular formula C25H27N3O3S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID46305021
Molecular FormulaC25H27N3O3S2
Molecular Weight481.64 g/mol
Exact Mass481.15
IUPAC Nameethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)Sc2cc(-c3ccccc3)ncn2)sc2c1CCCC2
InChIInChI=1S/C25H27N3O3S2/c1-3-19(32-21-14-18(26-15-27-21)16-10-6-5-7-11-16)23(29)28-24-22(25(30)31-4-2)17-12-8-9-13-20(17)33-24/h5-7,10-11,14-15,19H,3-4,8-9,12-13H2,1-2H3,(H,28,29)
InChIKeyXESUXSLALDGVSY-UHFFFAOYSA-N
XLogP5.77
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305026
ethyl 2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317475
ethyl 2-(2-phenylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4101898
ethyl 2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3988348
ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909054
[(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium
CID 7859136
ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18909044
ethyl 2-[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5287137
ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41060609
ethyl 2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18908910
ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate
CID 46304933
ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911946

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 46305021) is ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cc(-c3ccccc3)ncn2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XESUXSLALDGVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S2/c1-3-19(32-21-14-18(26-15-27-21)16-10-6-5-7-11-16)23(29)28-24-22(25(30)31-4-2)17-12-8-9-13-20(17)33-24/h5-7,10-11,14-15,19H,3-4,8-9,12-13H2,1-2H3,(H,28,29).
What are the key properties of ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 481.64 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46305021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).