(6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H32N4O2S+2 — CID 7280664

IUPAC(6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)C[NH+]3CC[NH+](C)CC3)c2C(=O)Nc2ccccc2)C1
InChIInChI=1S/C23H30N4O2S/c1-16-8-9-18-19(14-16)30-23(21(18)22(29)24-17-6-4-3-5-7-17)25-20(28)15-27-12-10-26(2)11-13-27/h3-7,16H,8-15H2,1-2H3,(H,24,29)(H,25,28)/p+2/t16-/m0/s1
InChIKeySTSXCWHOAIQDPI-INIZCTEOSA-P
MW428.60 g/mol
LogP0.48
Rot. Bonds5

About (6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7280664) has the molecular formula C23H32N4O2S+2 and a molecular weight of 428.60 g/mol. Its IUPAC name is (6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7280664
Molecular FormulaC23H32N4O2S+2
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name(6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)C[NH+]3CC[NH+](C)CC3)c2C(=O)Nc2ccccc2)C1
InChIInChI=1S/C23H30N4O2S/c1-16-8-9-18-19(14-16)30-23(21(18)22(29)24-17-6-4-3-5-7-17)25-20(28)15-27-12-10-26(2)11-13-27/h3-7,16H,8-15H2,1-2H3,(H,24,29)(H,25,28)/p+2/t16-/m0/s1
InChIKeySTSXCWHOAIQDPI-INIZCTEOSA-P
XLogP0.48
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3119676
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 2576820
(6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40734012
4-[[(6S)-3-[(4-chlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047356
methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate
CID 4604595
ethyl 2-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3578659
(6S)-2-acetamido-N-(4-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1107225
(6S)-2-acetamido-6-methyl-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 722935
4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
CID 7297066
2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5116035
ethyl 6-methyl-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5102314
4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047362

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7280664) is (6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1CCc2c(sc(NC(=O)C[NH+]3CC[NH+](C)CC3)c2C(=O)Nc2ccccc2)C1.
What is the InChIKey of (6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is STSXCWHOAIQDPI-INIZCTEOSA-P. The full InChI is InChI=1S/C23H30N4O2S/c1-16-8-9-18-19(14-16)30-23(21(18)22(29)24-17-6-4-3-5-7-17)25-20(28)15-27-12-10-26(2)11-13-27/h3-7,16H,8-15H2,1-2H3,(H,24,29)(H,25,28)/p+2/t16-/m0/s1.
What are the key properties of (6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 428.60 g/mol, XLogP of 0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7280664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).