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

C25H28ClN3O4S — CID 19271399

IUPACbutan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)OC(=O)c1c(NC(=O)c2ccn(COc3ccc(Cl)c(C)c3)n2)sc2c1CCCC2
InChIInChI=1S/C25H28ClN3O4S/c1-4-16(3)33-25(31)22-18-7-5-6-8-21(18)34-24(22)27-23(30)20-11-12-29(28-20)14-32-17-9-10-19(26)15(2)13-17/h9-13,16H,4-8,14H2,1-3H3,(H,27,30)
InChIKeyLKTSDTAVNUGODU-UHFFFAOYSA-N
MW502.04 g/mol
LogP6.03
Rot. Bonds8

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

butan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19271399) has the molecular formula C25H28ClN3O4S and a molecular weight of 502.04 g/mol. Its IUPAC name is butan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19271399
Molecular FormulaC25H28ClN3O4S
Molecular Weight502.04 g/mol
Exact Mass501.15
IUPAC Namebutan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)OC(=O)c1c(NC(=O)c2ccn(COc3ccc(Cl)c(C)c3)n2)sc2c1CCCC2
InChIInChI=1S/C25H28ClN3O4S/c1-4-16(3)33-25(31)22-18-7-5-6-8-21(18)34-24(22)27-23(30)20-11-12-29(28-20)14-32-17-9-10-19(26)15(2)13-17/h9-13,16H,4-8,14H2,1-3H3,(H,27,30)
InChIKeyLKTSDTAVNUGODU-UHFFFAOYSA-N
XLogP6.03
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.04
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19271374
butan-2-yl 2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19265162
butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19265466
butan-2-yl 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19279632
ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19269551
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270152
[(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
ethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2454618
dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19271311
butan-2-yl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19530816
N-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19584601
3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506606

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of butan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19271399) is butan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for butan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)OC(=O)c1c(NC(=O)c2ccn(COc3ccc(Cl)c(C)c3)n2)sc2c1CCCC2.
What is the InChIKey of butan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LKTSDTAVNUGODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4S/c1-4-16(3)33-25(31)22-18-7-5-6-8-21(18)34-24(22)27-23(30)20-11-12-29(28-20)14-32-17-9-10-19(26)15(2)13-17/h9-13,16H,4-8,14H2,1-3H3,(H,27,30).
What are the key properties of butan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
butan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 502.04 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19271399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).