N-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide

C26H30N4O5S3 — CID 70254448

IUPACN-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C(NC(=O)c1cc2ccccc2s1)C(=O)N1C[C@H]2N(C(=O)CNS(=O)(=O)c3ccsc3)CC21C
InChIInChI=1S/C26H30N4O5S3/c1-25(2,3)22(28-23(32)19-11-16-7-5-6-8-18(16)37-19)24(33)30-13-20-26(30,4)15-29(20)21(31)12-27-38(34,35)17-9-10-36-14-17/h5-11,14,20,22,27H,12-13,15H2,1-4H3,(H,28,32)/t20-,22?,26?/m1/s1
InChIKeyNGERMEWYSSFFTH-VSZORKFZSA-N
MW574.75 g/mol
LogP2.90
Rot. Bonds7

About N-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide

N-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 70254448) has the molecular formula C26H30N4O5S3 and a molecular weight of 574.75 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID70254448
Molecular FormulaC26H30N4O5S3
Molecular Weight574.75 g/mol
Exact Mass574.14
IUPAC NameN-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C(NC(=O)c1cc2ccccc2s1)C(=O)N1C[C@H]2N(C(=O)CNS(=O)(=O)c3ccsc3)CC21C
InChIInChI=1S/C26H30N4O5S3/c1-25(2,3)22(28-23(32)19-11-16-7-5-6-8-18(16)37-19)24(33)30-13-20-26(30,4)15-29(20)21(31)12-27-38(34,35)17-9-10-36-14-17/h5-11,14,20,22,27H,12-13,15H2,1-4H3,(H,28,32)/t20-,22?,26?/m1/s1
InChIKeyNGERMEWYSSFFTH-VSZORKFZSA-N
XLogP2.90
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.75
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide (CID 70254448) is N-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)(C)C(NC(=O)c1cc2ccccc2s1)C(=O)N1C[C@H]2N(C(=O)CNS(=O)(=O)c3ccsc3)CC21C.
What is the InChIKey of N-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is NGERMEWYSSFFTH-VSZORKFZSA-N. The full InChI is InChI=1S/C26H30N4O5S3/c1-25(2,3)22(28-23(32)19-11-16-7-5-6-8-18(16)37-19)24(33)30-13-20-26(30,4)15-29(20)21(31)12-27-38(34,35)17-9-10-36-14-17/h5-11,14,20,22,27H,12-13,15H2,1-4H3,(H,28,32)/t20-,22?,26?/m1/s1.
What are the key properties of N-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide?
N-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 574.75 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-[(4R)-1-methyl-5-[2-(thiophen-3-ylsulfonylamino)acetyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 70254448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).