N-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide

C22H30N2O2S — CID 68908298

IUPACN-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide
SMILESCC(C)CCNC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc2ccccc12
InChIInChI=1S/C22H30N2O2S/c1-13(2)11-12-23-18(25)16-14-9-7-8-10-15(14)27-20(16)24-19(26)17-21(3,4)22(17,5)6/h7-10,13,17H,11-12H2,1-6H3,(H,23,25)(H,24,26)
InChIKeyWRXOBEAQUMPVKB-UHFFFAOYSA-N
MW386.56 g/mol
LogP5.30
Rot. Bonds6

About N-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide

N-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide (PubChem CID 68908298) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide
PubChem CID68908298
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC NameN-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide
SMILESCC(C)CCNC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc2ccccc12
InChIInChI=1S/C22H30N2O2S/c1-13(2)11-12-23-18(25)16-14-9-7-8-10-15(14)27-20(16)24-19(26)17-21(3,4)22(17,5)6/h7-10,13,17H,11-12H2,1-6H3,(H,23,25)(H,24,26)
InChIKeyWRXOBEAQUMPVKB-UHFFFAOYSA-N
XLogP5.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-(3-methylbutyl)-2-[[2-(3-methylbutylcarbamoyl)phenyl]diselanyl]benzamide
CID 134132713
2-chloro-N-(3-methylbutyl)benzamide
CID 669760
ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 1291201
2-hydrazinyl-N-(3-methylbutyl)benzamide
CID 62238189
ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate
CID 5201131
N-(3-methylbutyl)-2-sulfamoylbenzamide
CID 43164717
methyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate
CID 70206197
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
3-methyl-N-(3-methylbutyl)-1-benzofuran-2-carboxamide
CID 51172700
2-ethynyl-N-(3-methylbutyl)benzamide
CID 87312816
butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 5210854
N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68904040

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide (CID 68908298) is N-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide is CC(C)CCNC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc2ccccc12.
What is the InChIKey of N-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide?
The InChIKey is WRXOBEAQUMPVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-13(2)11-12-23-18(25)16-14-9-7-8-10-15(14)27-20(16)24-19(26)17-21(3,4)22(17,5)6/h7-10,13,17H,11-12H2,1-6H3,(H,23,25)(H,24,26).
What are the key properties of N-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide?
N-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide has a molecular weight of 386.56 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 68908298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).