2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H26N4O4S2 — CID 2431454

IUPAC2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2)CC1
InChIInChI=1S/C21H26N4O4S2/c1-24-9-11-25(12-10-24)31(28,29)15-6-4-5-14(13-15)20(27)23-21-18(19(22)26)16-7-2-3-8-17(16)30-21/h4-6,13H,2-3,7-12H2,1H3,(H2,22,26)(H,23,27)
InChIKeyVLEOVIZONRKDLH-UHFFFAOYSA-N
MW462.60 g/mol
LogP1.91
Rot. Bonds5

About 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2431454) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2431454
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Name2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2)CC1
InChIInChI=1S/C21H26N4O4S2/c1-24-9-11-25(12-10-24)31(28,29)15-6-4-5-14(13-15)20(27)23-21-18(19(22)26)16-7-2-3-8-17(16)30-21/h4-6,13H,2-3,7-12H2,1H3,(H2,22,26)(H,23,27)
InChIKeyVLEOVIZONRKDLH-UHFFFAOYSA-N
XLogP1.91
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2431454) is 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2)CC1.
What is the InChIKey of 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VLEOVIZONRKDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-24-9-11-25(12-10-24)31(28,29)15-6-4-5-14(13-15)20(27)23-21-18(19(22)26)16-7-2-3-8-17(16)30-21/h4-6,13H,2-3,7-12H2,1H3,(H2,22,26)(H,23,27).
What are the key properties of 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 462.60 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2431454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).