methyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C25H33N3O5S2 — CID 2567421

IUPACmethyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)sc2c1CCCCC2
InChIInChI=1S/C25H33N3O5S2/c1-17-9-10-19(15-18(17)2)35(31,32)28-13-11-27(12-14-28)16-22(29)26-24-23(25(30)33-3)20-7-5-4-6-8-21(20)34-24/h9-10,15H,4-8,11-14,16H2,1-3H3,(H,26,29)
InChIKeyXLDUOGYZIODIGP-UHFFFAOYSA-N
MW519.69 g/mol
LogP3.37
Rot. Bonds6

About methyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 2567421) has the molecular formula C25H33N3O5S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is methyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID2567421
Molecular FormulaC25H33N3O5S2
Molecular Weight519.69 g/mol
Exact Mass519.19
IUPAC Namemethyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)sc2c1CCCCC2
InChIInChI=1S/C25H33N3O5S2/c1-17-9-10-19(15-18(17)2)35(31,32)28-13-11-27(12-14-28)16-22(29)26-24-23(25(30)33-3)20-7-5-4-6-8-21(20)34-24/h9-10,15H,4-8,11-14,16H2,1-3H3,(H,26,29)
InChIKeyXLDUOGYZIODIGP-UHFFFAOYSA-N
XLogP3.37
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197163
methyl 2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4818667
ethyl 2-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4804280
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547
methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200612
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid
CID 17481838
methyl 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697762
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200151
methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4824708
methyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19680493
methyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41139603

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 2567421) is methyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is XLDUOGYZIODIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S2/c1-17-9-10-19(15-18(17)2)35(31,32)28-13-11-27(12-14-28)16-22(29)26-24-23(25(30)33-3)20-7-5-4-6-8-21(20)34-24/h9-10,15H,4-8,11-14,16H2,1-3H3,(H,26,29).
What are the key properties of methyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 519.69 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2567421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).