N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide

C21H26N2O4S — CID 91034750

IUPACN-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide
SMILESCC(C)CC(NC(=O)c1csc2ccccc12)C(=O)NC1(C)C(=O)COC1C
InChIInChI=1S/C21H26N2O4S/c1-12(2)9-16(20(26)23-21(4)13(3)27-10-18(21)24)22-19(25)15-11-28-17-8-6-5-7-14(15)17/h5-8,11-13,16H,9-10H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyVTARSQMYLWSBBK-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.91
Rot. Bonds6

About N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide

N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide (PubChem CID 91034750) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide
PubChem CID91034750
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide
SMILESCC(C)CC(NC(=O)c1csc2ccccc12)C(=O)NC1(C)C(=O)COC1C
InChIInChI=1S/C21H26N2O4S/c1-12(2)9-16(20(26)23-21(4)13(3)27-10-18(21)24)22-19(25)15-11-28-17-8-6-5-7-14(15)17/h5-8,11-13,16H,9-10H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyVTARSQMYLWSBBK-UHFFFAOYSA-N
XLogP2.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide (CID 91034750) is N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide is CC(C)CC(NC(=O)c1csc2ccccc12)C(=O)NC1(C)C(=O)COC1C.
What is the InChIKey of N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide?
The InChIKey is VTARSQMYLWSBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-12(2)9-16(20(26)23-21(4)13(3)27-10-18(21)24)22-19(25)15-11-28-17-8-6-5-7-14(15)17/h5-8,11-13,16H,9-10H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide?
N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 91034750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).