N-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

C21H28N2O3S — CID 4182834

IUPACN-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
SMILESCC(C)NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C21H28N2O3S/c1-12(2)22-19(25)17-14-9-8-13(21(3,4)5)11-16(14)27-20(17)23-18(24)15-7-6-10-26-15/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,22,25)(H,23,24)
InChIKeyLCBWWKFEJIXSCK-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.88
Rot. Bonds4

About N-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

N-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 4182834) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
PubChem CID4182834
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
SMILESCC(C)NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C21H28N2O3S/c1-12(2)22-19(25)17-14-9-8-13(21(3,4)5)11-16(14)27-20(17)23-18(24)15-7-6-10-26-15/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,22,25)(H,23,24)
InChIKeyLCBWWKFEJIXSCK-UHFFFAOYSA-N
XLogP4.88
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-tert-butyl-3-(1-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 3595152
N-[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 4614462
N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 4087834
6-tert-butyl-2-[(2-methylbenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3619652
N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2898942
2-[(4-bromobenzoyl)amino]-6-tert-butyl-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4996492
N-[(6S)-6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 28963338
cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51705941
N-[(6R)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 40571332
(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2132678
methyl 6-tert-butyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862744
N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 1222621

Frequently Asked Questions

What is the IUPAC name of N-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 4182834) is N-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is CC(C)NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of N-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The InChIKey is LCBWWKFEJIXSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-12(2)22-19(25)17-14-9-8-13(21(3,4)5)11-16(14)27-20(17)23-18(24)15-7-6-10-26-15/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,22,25)(H,23,24).
What are the key properties of N-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
N-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 388.53 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 4182834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).