5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide

C21H27NO2S — CID 140896358

IUPAC5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide
SMILESCOc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)s1)CCCCC2
InChIInChI=1S/C21H27NO2S/c1-21(2,3)19-11-10-18(25-19)20(23)22-16-12-14-8-6-5-7-9-15(14)13-17(16)24-4/h10-13H,5-9H2,1-4H3,(H,22,23)
InChIKeyNANDFGYWSMPNBR-UHFFFAOYSA-N
MW357.52 g/mol
LogP5.58
Rot. Bonds3

About 5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide

5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide (PubChem CID 140896358) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide
PubChem CID140896358
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide
SMILESCOc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)s1)CCCCC2
InChIInChI=1S/C21H27NO2S/c1-21(2,3)19-11-10-18(25-19)20(23)22-16-12-14-8-6-5-7-9-15(14)13-17(16)24-4/h10-13H,5-9H2,1-4H3,(H,22,23)
InChIKeyNANDFGYWSMPNBR-UHFFFAOYSA-N
XLogP5.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide with MolForge

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Related Compounds

4-tert-butyl-N-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 1122084
3,4,5-trimethoxy-N-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 1163292
N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)adamantane-1-carboxamide
CID 140896369
3-bromo-4-methoxy-N-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 1311513
N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1245994
5-tert-butyl-N-(4-methoxyphenyl)thiophene-2-carboxamide
CID 2741497
N-(2,5-dimethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 2348568
N-(5-bromo-2-methoxyphenyl)-5-methylthiophene-2-carboxamide
CID 61074376
4-tert-butyl-N-(3-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 164614809
N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-thiophen-2-ylacetamide
CID 140896289
N-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 1245255
N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide
CID 7930911

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide (CID 140896358) is 5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide is COc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)s1)CCCCC2.
What is the InChIKey of 5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide?
The InChIKey is NANDFGYWSMPNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-21(2,3)19-11-10-18(25-19)20(23)22-16-12-14-8-6-5-7-9-15(14)13-17(16)24-4/h10-13H,5-9H2,1-4H3,(H,22,23).
What are the key properties of 5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide?
5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide has a molecular weight of 357.52 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 140896358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).