N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide

C26H33FN2O3S — CID 2899660

IUPACN-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide
SMILESCC1CN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CCC(C(C)(C)C)C3)CC(C)O1
InChIInChI=1S/C26H33FN2O3S/c1-15-13-29(14-16(2)32-15)25(31)22-19-11-10-17(26(3,4)5)12-21(19)33-24(22)28-23(30)18-8-6-7-9-20(18)27/h6-9,15-17H,10-14H2,1-5H3,(H,28,30)
InChIKeyYUMBRZSXSXEEMK-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.54
Rot. Bonds3

About N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide

N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide (PubChem CID 2899660) has the molecular formula C26H33FN2O3S and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide
PubChem CID2899660
Molecular FormulaC26H33FN2O3S
Molecular Weight472.63 g/mol
Exact Mass472.22
IUPAC NameN-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide
SMILESCC1CN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CCC(C(C)(C)C)C3)CC(C)O1
InChIInChI=1S/C26H33FN2O3S/c1-15-13-29(14-16(2)32-15)25(31)22-19-11-10-17(26(3,4)5)12-21(19)33-24(22)28-23(30)18-8-6-7-9-20(18)27/h6-9,15-17H,10-14H2,1-5H3,(H,28,30)
InChIKeyYUMBRZSXSXEEMK-UHFFFAOYSA-N
XLogP5.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 3562522
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-[(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-[(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
(6S)-6-tert-butyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7334028
6-tert-butyl-N-ethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2899401
ethyl 6-tert-butyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4607737
N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 2898552
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-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide
CID 41312408
2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 4245177

Frequently Asked Questions

What is the IUPAC name of N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide (CID 2899660) is N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide is CC1CN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CCC(C(C)(C)C)C3)CC(C)O1.
What is the InChIKey of N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide?
The InChIKey is YUMBRZSXSXEEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O3S/c1-15-13-29(14-16(2)32-15)25(31)22-19-11-10-17(26(3,4)5)12-21(19)33-24(22)28-23(30)18-8-6-7-9-20(18)27/h6-9,15-17H,10-14H2,1-5H3,(H,28,30).
What are the key properties of N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide?
N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide has a molecular weight of 472.63 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 2899660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).