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

C22H25N3O4S — CID 19463084

IUPACbutan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)OC(=O)c1c(NC(=O)c2ccc(Cn3cccn3)o2)sc2c1CCCC2
InChIInChI=1S/C22H25N3O4S/c1-3-14(2)28-22(27)19-16-7-4-5-8-18(16)30-21(19)24-20(26)17-10-9-15(29-17)13-25-12-6-11-23-25/h6,9-12,14H,3-5,7-8,13H2,1-2H3,(H,24,26)
InChIKeyRLBFYYDVBKTPEP-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.67
Rot. Bonds7

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

butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19463084) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19463084
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Namebutan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)OC(=O)c1c(NC(=O)c2ccc(Cn3cccn3)o2)sc2c1CCCC2
InChIInChI=1S/C22H25N3O4S/c1-3-14(2)28-22(27)19-16-7-4-5-8-18(16)30-21(19)24-20(26)17-10-9-15(29-17)13-25-12-6-11-23-25/h6,9-12,14H,3-5,7-8,13H2,1-2H3,(H,24,26)
InChIKeyRLBFYYDVBKTPEP-UHFFFAOYSA-N
XLogP4.67
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19448108
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
propan-2-yl 2-[[5-(piperidin-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19415924
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-[(1-methylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19474552
[(2R)-butan-2-yl] 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 993237
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-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19414038
2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485462
2-[4-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500569
propan-2-yl 2-[[5-[(4-ethoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19413274

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19463084) is butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)OC(=O)c1c(NC(=O)c2ccc(Cn3cccn3)o2)sc2c1CCCC2.
What is the InChIKey of butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is RLBFYYDVBKTPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-14(2)28-22(27)19-16-7-4-5-8-18(16)30-21(19)24-20(26)17-10-9-15(29-17)13-25-12-6-11-23-25/h6,9-12,14H,3-5,7-8,13H2,1-2H3,(H,24,26).
What are the key properties of butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19463084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).