propan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H31N3O5S3 — CID 5105712

IUPACpropan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)c4cccs4)CC3)c2C(=O)OC(C)C)C1
InChIInChI=1S/C23H31N3O5S3/c1-15(2)31-23(28)21-17-7-6-16(3)13-18(17)33-22(21)24-19(27)14-25-8-10-26(11-9-25)34(29,30)20-5-4-12-32-20/h4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,24,27)
InChIKeyKRWOUPZSOHVQHX-UHFFFAOYSA-N
MW525.72 g/mol
LogP3.44
Rot. Bonds7

About propan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5105712) has the molecular formula C23H31N3O5S3 and a molecular weight of 525.72 g/mol. Its IUPAC name is propan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5105712
Molecular FormulaC23H31N3O5S3
Molecular Weight525.72 g/mol
Exact Mass525.14
IUPAC Namepropan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)c4cccs4)CC3)c2C(=O)OC(C)C)C1
InChIInChI=1S/C23H31N3O5S3/c1-15(2)31-23(28)21-17-7-6-16(3)13-18(17)33-22(21)24-19(27)14-25-8-10-26(11-9-25)34(29,30)20-5-4-12-32-20/h4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,24,27)
InChIKeyKRWOUPZSOHVQHX-UHFFFAOYSA-N
XLogP3.44
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6468899
propan-2-yl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862694
propan-2-yl 6-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3654721
propan-2-yl 6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3439989
propan-2-yl (6R)-6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021521
propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8827280
methyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22195100
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16800096
propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40543383
ethyl 6-methyl-2-[[2-(4-propylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22196941
propan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95789697
[2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554288

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5105712) is propan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)c4cccs4)CC3)c2C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KRWOUPZSOHVQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S3/c1-15(2)31-23(28)21-17-7-6-16(3)13-18(17)33-22(21)24-19(27)14-25-8-10-26(11-9-25)34(29,30)20-5-4-12-32-20/h4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,24,27).
What are the key properties of propan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 525.72 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5105712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).