N-[2-(dimethylamino)ethyl]-3-[4-[(2-methylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide

C24H35N3O2S — CID 98126277

IUPACN-[2-(dimethylamino)ethyl]-3-[4-[(2-methylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C(=O)NCC1CCC(c2c(C(=O)NCCN(C)C)sc3ccccc23)CC1
InChIInChI=1S/C24H35N3O2S/c1-16(2)23(28)26-15-17-9-11-18(12-10-17)21-19-7-5-6-8-20(19)30-22(21)24(29)25-13-14-27(3)4/h5-8,16-18H,9-15H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyCACOOOWPSICFMM-UHFFFAOYSA-N
MW429.63 g/mol
LogP4.24
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-3-[4-[(2-methylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide

N-[2-(dimethylamino)ethyl]-3-[4-[(2-methylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 98126277) has the molecular formula C24H35N3O2S and a molecular weight of 429.63 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[4-[(2-methylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[4-[(2-methylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID98126277
Molecular FormulaC24H35N3O2S
Molecular Weight429.63 g/mol
Exact Mass429.24
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[4-[(2-methylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C(=O)NCC1CCC(c2c(C(=O)NCCN(C)C)sc3ccccc23)CC1
InChIInChI=1S/C24H35N3O2S/c1-16(2)23(28)26-15-17-9-11-18(12-10-17)21-19-7-5-6-8-20(19)30-22(21)24(29)25-13-14-27(3)4/h5-8,16-18H,9-15H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyCACOOOWPSICFMM-UHFFFAOYSA-N
XLogP4.24
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[4-[(2-methylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[4-[(2-methylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide (CID 98126277) is N-[2-(dimethylamino)ethyl]-3-[4-[(2-methylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[4-[(2-methylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[4-[(2-methylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide is CC(C)C(=O)NCC1CCC(c2c(C(=O)NCCN(C)C)sc3ccccc23)CC1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[4-[(2-methylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CACOOOWPSICFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2S/c1-16(2)23(28)26-15-17-9-11-18(12-10-17)21-19-7-5-6-8-20(19)30-22(21)24(29)25-13-14-27(3)4/h5-8,16-18H,9-15H2,1-4H3,(H,25,29)(H,26,28).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[4-[(2-methylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
N-[2-(dimethylamino)ethyl]-3-[4-[(2-methylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 429.63 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[4-[(2-methylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 98126277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).