butan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H33NO5S — CID 19448108

IUPACbutan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)OC(=O)c1c(NC(=O)c2ccc(COc3ccc(C(C)C)cc3)o2)sc2c1CCCC2
InChIInChI=1S/C28H33NO5S/c1-5-18(4)33-28(31)25-22-8-6-7-9-24(22)35-27(25)29-26(30)23-15-14-21(34-23)16-32-20-12-10-19(11-13-20)17(2)3/h10-15,17-18H,5-9,16H2,1-4H3,(H,29,30)
InChIKeyGTGLSJXPKAAUMJ-UHFFFAOYSA-N
MW495.64 g/mol
LogP7.13
Rot. Bonds9

About butan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

butan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19448108) has the molecular formula C28H33NO5S and a molecular weight of 495.64 g/mol. Its IUPAC name is butan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19448108
Molecular FormulaC28H33NO5S
Molecular Weight495.64 g/mol
Exact Mass495.21
IUPAC Namebutan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)OC(=O)c1c(NC(=O)c2ccc(COc3ccc(C(C)C)cc3)o2)sc2c1CCCC2
InChIInChI=1S/C28H33NO5S/c1-5-18(4)33-28(31)25-22-8-6-7-9-24(22)35-27(25)29-26(30)23-15-14-21(34-23)16-32-20-12-10-19(11-13-20)17(2)3/h10-15,17-18H,5-9,16H2,1-4H3,(H,29,30)
InChIKeyGTGLSJXPKAAUMJ-UHFFFAOYSA-N
XLogP7.13
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze butan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-[[5-[(4-ethoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19413274
butan-2-yl 2-[[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19463971
butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19461407
butan-2-yl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19467546
propan-2-yl 2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19455211
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19446528
butan-2-yl 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19452946
ethyl 2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19413485
butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19463084
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 5039654
propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19447021
ethyl 2-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19452656

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of butan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19448108) is butan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for butan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)OC(=O)c1c(NC(=O)c2ccc(COc3ccc(C(C)C)cc3)o2)sc2c1CCCC2.
What is the InChIKey of butan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GTGLSJXPKAAUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5S/c1-5-18(4)33-28(31)25-22-8-6-7-9-24(22)35-27(25)29-26(30)23-15-14-21(34-23)16-32-20-12-10-19(11-13-20)17(2)3/h10-15,17-18H,5-9,16H2,1-4H3,(H,29,30).
What are the key properties of butan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
butan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 495.64 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19448108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).