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

C25H25ClFNO5S — CID 19452946

IUPACbutan-2-yl 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)OC(=O)c1c(NC(=O)c2ccc(COc3ccc(F)cc3Cl)o2)sc2c1CCCC2
InChIInChI=1S/C25H25ClFNO5S/c1-3-14(2)32-25(30)22-17-6-4-5-7-21(17)34-24(22)28-23(29)20-11-9-16(33-20)13-31-19-10-8-15(27)12-18(19)26/h8-12,14H,3-7,13H2,1-2H3,(H,28,29)
InChIKeyXXNULJZOMAXUJX-UHFFFAOYSA-N
MW506.00 g/mol
LogP6.80
Rot. Bonds8

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

butan-2-yl 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19452946) has the molecular formula C25H25ClFNO5S and a molecular weight of 506.00 g/mol. Its IUPAC name is butan-2-yl 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19452946
Molecular FormulaC25H25ClFNO5S
Molecular Weight506.00 g/mol
Exact Mass505.11
IUPAC Namebutan-2-yl 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)OC(=O)c1c(NC(=O)c2ccc(COc3ccc(F)cc3Cl)o2)sc2c1CCCC2
InChIInChI=1S/C25H25ClFNO5S/c1-3-14(2)32-25(30)22-17-6-4-5-7-21(17)34-24(22)28-23(29)20-11-9-16(33-20)13-31-19-10-8-15(27)12-18(19)26/h8-12,14H,3-7,13H2,1-2H3,(H,28,29)
InChIKeyXXNULJZOMAXUJX-UHFFFAOYSA-N
XLogP6.80
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze butan-2-yl 2-[[5-[(2-chloro-4-fluorophenoxy)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

butan-2-yl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19467546
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-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19448108
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
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
ethyl 2-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19452656
propan-2-yl 2-[[5-[(4-ethoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19413274
methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2208967
butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19463084
propan-2-yl 2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19455211
2-O-ethyl 4-O-propyl 5-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19452922
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 5039654

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of 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) is butan-2-yl 2-[[5-[(2-chloro-4-fluorophenoxy)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-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for butan-2-yl 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)OC(=O)c1c(NC(=O)c2ccc(COc3ccc(F)cc3Cl)o2)sc2c1CCCC2.
What is the InChIKey of butan-2-yl 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XXNULJZOMAXUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFNO5S/c1-3-14(2)32-25(30)22-17-6-4-5-7-21(17)34-24(22)28-23(29)20-11-9-16(33-20)13-31-19-10-8-15(27)12-18(19)26/h8-12,14H,3-7,13H2,1-2H3,(H,28,29).
What are the key properties of butan-2-yl 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
butan-2-yl 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 506.00 g/mol, XLogP of 6.80, 8 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-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19452946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).