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

C24H32N2O3S2 — CID 26815309

IUPACN-[(6S)-6-tert-butyl-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
SMILESC[C@@H]1CN(C(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@H](C(C)(C)C)C3)C[C@H](C)O1
InChIInChI=1S/C24H32N2O3S2/c1-14-12-26(13-15(2)29-14)23(28)20-17-9-8-16(24(3,4)5)11-19(17)31-22(20)25-21(27)18-7-6-10-30-18/h6-7,10,14-16H,8-9,11-13H2,1-5H3,(H,25,27)/t14-,15+,16-/m0/s1
InChIKeyPZUWGYBAVJYEQB-XHSDSOJGSA-N
MW460.67 g/mol
LogP5.46
Rot. Bonds3

About 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

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 (PubChem CID 26815309) has the molecular formula C24H32N2O3S2 and a molecular weight of 460.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(6S)-6-tert-butyl-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
PubChem CID26815309
Molecular FormulaC24H32N2O3S2
Molecular Weight460.67 g/mol
Exact Mass460.19
IUPAC NameN-[(6S)-6-tert-butyl-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
SMILESC[C@@H]1CN(C(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@H](C(C)(C)C)C3)C[C@H](C)O1
InChIInChI=1S/C24H32N2O3S2/c1-14-12-26(13-15(2)29-14)23(28)20-17-9-8-16(24(3,4)5)11-19(17)31-22(20)25-21(27)18-7-6-10-30-18/h6-7,10,14-16H,8-9,11-13H2,1-5H3,(H,25,27)/t14-,15+,16-/m0/s1
InChIKeyPZUWGYBAVJYEQB-XHSDSOJGSA-N
XLogP5.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.67
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 3562522
2-bromo-N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 3633732
N-[(6S)-6-tert-butyl-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
CID 129427799
N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide
CID 2899660
N-[(6S)-6-tert-butyl-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide
CID 29056919
(6R)-6-tert-butyl-N-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 991212
N-[(6R)-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 7673722
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
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
N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 4087834
N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 3590338

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(C(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@H](C(C)(C)C)C3)C[C@H](C)O1.
What is the InChIKey of 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?
The InChIKey is PZUWGYBAVJYEQB-XHSDSOJGSA-N. The full InChI is InChI=1S/C24H32N2O3S2/c1-14-12-26(13-15(2)29-14)23(28)20-17-9-8-16(24(3,4)5)11-19(17)31-22(20)25-21(27)18-7-6-10-30-18/h6-7,10,14-16H,8-9,11-13H2,1-5H3,(H,25,27)/t14-,15+,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 460.67 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26815309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).