N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

C26H27N3O3S — CID 41139817

IUPACN-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESCOc1ccc2c(c1)CCc1c(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)noc1-2
InChIInChI=1S/C26H27N3O3S/c1-26(2,3)15-6-9-18-20(13-27)25(33-21(18)12-15)28-24(30)22-19-8-5-14-11-16(31-4)7-10-17(14)23(19)32-29-22/h7,10-11,15H,5-6,8-9,12H2,1-4H3,(H,28,30)/t15-/m0/s1
InChIKeyWFZSOGLSFMECFP-HNNXBMFYSA-N
MW461.59 g/mol
LogP5.79
Rot. Bonds3

About N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (PubChem CID 41139817) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
PubChem CID41139817
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESCOc1ccc2c(c1)CCc1c(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)noc1-2
InChIInChI=1S/C26H27N3O3S/c1-26(2,3)15-6-9-18-20(13-27)25(33-21(18)12-15)28-24(30)22-19-8-5-14-11-16(31-4)7-10-17(14)23(19)32-29-22/h7,10-11,15H,5-6,8-9,12H2,1-4H3,(H,28,30)/t15-/m0/s1
InChIKeyWFZSOGLSFMECFP-HNNXBMFYSA-N
XLogP5.79
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide with MolForge

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Related Compounds

N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 41139790
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(3-methoxyphenoxy)methyl]benzamide
CID 4867850
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chlorobenzamide
CID 3533606
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dimethoxybenzamide
CID 3596709
4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4117507
(5S,7S)-3-bromo-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136873348
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-propan-2-ylbenzamide
CID 4162413
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 22427657
7-methoxy-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 17253421
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide
CID 17253320
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 40551403
4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26019165

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The IUPAC name of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (CID 41139817) is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.
What is the SMILES notation for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The canonical SMILES for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is COc1ccc2c(c1)CCc1c(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)noc1-2.
What is the InChIKey of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The InChIKey is WFZSOGLSFMECFP-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-26(2,3)15-6-9-18-20(13-27)25(33-21(18)12-15)28-24(30)22-19-8-5-14-11-16(31-4)7-10-17(14)23(19)32-29-22/h7,10-11,15H,5-6,8-9,12H2,1-4H3,(H,28,30)/t15-/m0/s1.
What are the key properties of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is sourced from PubChem (CID 41139817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).