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

C21H27N3O2S2 — CID 1078138

IUPACN-[(6R)-3-(4-ethylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
SMILESCCN1CCN(C(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@@H](C)C3)CC1
InChIInChI=1S/C21H27N3O2S2/c1-3-23-8-10-24(11-9-23)21(26)18-15-7-6-14(2)13-17(15)28-20(18)22-19(25)16-5-4-12-27-16/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyNYVMRLAAMNFSQN-CQSZACIVSA-N
MW417.60 g/mol
LogP3.96
Rot. Bonds4

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

N-[(6R)-3-(4-ethylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide (PubChem CID 1078138) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is N-[(6R)-3-(4-ethylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(6R)-3-(4-ethylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
PubChem CID1078138
Molecular FormulaC21H27N3O2S2
Molecular Weight417.60 g/mol
Exact Mass417.15
IUPAC NameN-[(6R)-3-(4-ethylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
SMILESCCN1CCN(C(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@@H](C)C3)CC1
InChIInChI=1S/C21H27N3O2S2/c1-3-23-8-10-24(11-9-23)21(26)18-15-7-6-14(2)13-17(15)28-20(18)22-19(25)16-5-4-12-27-16/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyNYVMRLAAMNFSQN-CQSZACIVSA-N
XLogP3.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
(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-(4-ethoxyphenyl)-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2854368
(6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1350850
N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 4608667
N-[3-(4-benzylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
CID 3329573
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
(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
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)-3-(4-ethylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(6R)-3-(4-ethylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide (CID 1078138) is N-[(6R)-3-(4-ethylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(6R)-3-(4-ethylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(6R)-3-(4-ethylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide is CCN1CCN(C(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@@H](C)C3)CC1.
What is the InChIKey of N-[(6R)-3-(4-ethylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide?
The InChIKey is NYVMRLAAMNFSQN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c1-3-23-8-10-24(11-9-23)21(26)18-15-7-6-14(2)13-17(15)28-20(18)22-19(25)16-5-4-12-27-16/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,22,25)/t14-/m1/s1.
What are the key properties of N-[(6R)-3-(4-ethylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide?
N-[(6R)-3-(4-ethylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide has a molecular weight of 417.60 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-3-(4-ethylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 1078138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).