5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C21H32N2O4S2 — CID 86878324

IUPAC5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1cc2c(s1)CCC(C(C)(C)C)C2)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C21H32N2O4S2/c1-13(19(24)22-11-14-7-8-29(26,27)12-14)23-20(25)18-10-15-9-16(21(2,3)4)5-6-17(15)28-18/h10,13-14,16H,5-9,11-12H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyXPNCLRWPYHNAJH-UHFFFAOYSA-N
MW440.63 g/mol
LogP2.57
Rot. Bonds5

About 5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 86878324) has the molecular formula C21H32N2O4S2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID86878324
Molecular FormulaC21H32N2O4S2
Molecular Weight440.63 g/mol
Exact Mass440.18
IUPAC Name5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1cc2c(s1)CCC(C(C)(C)C)C2)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C21H32N2O4S2/c1-13(19(24)22-11-14-7-8-29(26,27)12-14)23-20(25)18-10-15-9-16(21(2,3)4)5-6-17(15)28-18/h10,13-14,16H,5-9,11-12H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyXPNCLRWPYHNAJH-UHFFFAOYSA-N
XLogP2.57
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

(5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9426780
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 30689405
(5R)-5-methyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9227743
[(2S,3S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9426767
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60590111
N-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119584288
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652335
2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 86878319
(5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97233486
[(2S)-1-amino-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652336

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 86878324) is 5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(NC(=O)c1cc2c(s1)CCC(C(C)(C)C)C2)C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is XPNCLRWPYHNAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S2/c1-13(19(24)22-11-14-7-8-29(26,27)12-14)23-20(25)18-10-15-9-16(21(2,3)4)5-6-17(15)28-18/h10,13-14,16H,5-9,11-12H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of 5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 440.63 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 86878324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).