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

C22H25N3O6S2 — CID 55697981

IUPACmethyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)sc2c1CCCCC2
InChIInChI=1S/C22H25N3O6S2/c1-31-22(28)19-16-8-3-2-4-9-17(16)32-21(19)24-20(27)14-6-5-7-15(12-14)33(29,30)25-11-10-23-18(26)13-25/h5-7,12H,2-4,8-11,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyNNUWYGHRRBGGOV-UHFFFAOYSA-N
MW491.59 g/mol
LogP2.18
Rot. Bonds5

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

methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 55697981) has the molecular formula C22H25N3O6S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID55697981
Molecular FormulaC22H25N3O6S2
Molecular Weight491.59 g/mol
Exact Mass491.12
IUPAC Namemethyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)sc2c1CCCCC2
InChIInChI=1S/C22H25N3O6S2/c1-31-22(28)19-16-8-3-2-4-9-17(16)32-21(19)24-20(27)14-6-5-7-15(12-14)33(29,30)25-11-10-23-18(26)13-25/h5-7,12H,2-4,8-11,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyNNUWYGHRRBGGOV-UHFFFAOYSA-N
XLogP2.18
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697762
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7565673
methyl 2-[(3-methylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565668
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579073
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267113
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 43053593
N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 46604362
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 71244041
methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23882924

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 55697981) is methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is NNUWYGHRRBGGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S2/c1-31-22(28)19-16-8-3-2-4-9-17(16)32-21(19)24-20(27)14-6-5-7-15(12-14)33(29,30)25-11-10-23-18(26)13-25/h5-7,12H,2-4,8-11,13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 55697981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).