N-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide

C20H26N3O2S2+ — CID 6963909

IUPACN-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CC[NH+](C)CC2)C1
InChIInChI=1S/C20H25N3O2S2/c1-13-5-6-14-16(12-13)27-19(21-18(24)15-4-3-11-26-15)17(14)20(25)23-9-7-22(2)8-10-23/h3-4,11,13H,5-10,12H2,1-2H3,(H,21,24)/p+1/t13-/m1/s1
InChIKeyYBJOJQUJPXWZQJ-CYBMUJFWSA-O
MW404.58 g/mol
LogP2.16
Rot. Bonds3

About N-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide

N-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide (PubChem CID 6963909) has the molecular formula C20H26N3O2S2+ and a molecular weight of 404.58 g/mol. Its IUPAC name is N-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
PubChem CID6963909
Molecular FormulaC20H26N3O2S2+
Molecular Weight404.58 g/mol
Exact Mass404.15
IUPAC NameN-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CC[NH+](C)CC2)C1
InChIInChI=1S/C20H25N3O2S2/c1-13-5-6-14-16(12-13)27-19(21-18(24)15-4-3-11-26-15)17(14)20(25)23-9-7-22(2)8-10-23/h3-4,11,13H,5-10,12H2,1-2H3,(H,21,24)/p+1/t13-/m1/s1
InChIKeyYBJOJQUJPXWZQJ-CYBMUJFWSA-O
XLogP2.16
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[(6R)-3-(4-ethylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
CID 1078138
(6R)-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 899640
methyl N-[(6R)-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521718
N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 4608667
(6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1350850
N-[(6S)-6-tert-butyl-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
CID 26815309
N-[3-(4-benzylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 4612007
(6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40999787
methyl 6-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19187832
4-methyl-N-[(6S)-6-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 1037537
N-(4-ethoxyphenyl)-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2854368
2-methyl-N-[6-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 2898001

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide (CID 6963909) is N-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide is C[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CC[NH+](C)CC2)C1.
What is the InChIKey of N-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide?
The InChIKey is YBJOJQUJPXWZQJ-CYBMUJFWSA-O. The full InChI is InChI=1S/C20H25N3O2S2/c1-13-5-6-14-16(12-13)27-19(21-18(24)15-4-3-11-26-15)17(14)20(25)23-9-7-22(2)8-10-23/h3-4,11,13H,5-10,12H2,1-2H3,(H,21,24)/p+1/t13-/m1/s1.
What are the key properties of N-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide?
N-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide has a molecular weight of 404.58 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-6-methyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 6963909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).