ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H21F2N3O3S — CID 19523606

IUPACethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C)sc2c1CCCC2
InChIInChI=1S/C18H21F2N3O3S/c1-3-26-18(25)15-11-6-4-5-7-13(11)27-17(15)21-14(24)9-23-10(2)8-12(22-23)16(19)20/h8,16H,3-7,9H2,1-2H3,(H,21,24)
InChIKeyOPYBOGSNTDRGRR-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.88
Rot. Bonds6

About ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19523606) has the molecular formula C18H21F2N3O3S and a molecular weight of 397.45 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19523606
Molecular FormulaC18H21F2N3O3S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Nameethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C)sc2c1CCCC2
InChIInChI=1S/C18H21F2N3O3S/c1-3-26-18(25)15-11-6-4-5-7-13(11)27-17(15)21-14(24)9-23-10(2)8-12(22-23)16(19)20/h8,16H,3-7,9H2,1-2H3,(H,21,24)
InChIKeyOPYBOGSNTDRGRR-UHFFFAOYSA-N
XLogP3.88
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19539371
2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1222102
methyl 2-[[2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19497626
ethyl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19530772
ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6550724
ethyl (6R)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1132581
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792198
ethyl 2-[[3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-2,4,6-trimethylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4307959
ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2243169
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19523606) is ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OPYBOGSNTDRGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3S/c1-3-26-18(25)15-11-6-4-5-7-13(11)27-17(15)21-14(24)9-23-10(2)8-12(22-23)16(19)20/h8,16H,3-7,9H2,1-2H3,(H,21,24).
What are the key properties of ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19523606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).