N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C24H30N2O3S — CID 8002175

IUPACN-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2cc3c(s2)CCCC3)c1C
InChIInChI=1S/C24H30N2O3S/c1-16-7-5-10-20(17(16)2)25-23(27)15-26(14-19-9-6-12-29-19)24(28)22-13-18-8-3-4-11-21(18)30-22/h5,7,10,13,19H,3-4,6,8-9,11-12,14-15H2,1-2H3,(H,25,27)/t19-/m0/s1
InChIKeyFOVULTQAHUCVMG-IBGZPJMESA-N
MW426.58 g/mol
LogP4.50
Rot. Bonds6

About N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 8002175) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID8002175
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC NameN-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2cc3c(s2)CCCC3)c1C
InChIInChI=1S/C24H30N2O3S/c1-16-7-5-10-20(17(16)2)25-23(27)15-26(14-19-9-6-12-29-19)24(28)22-13-18-8-3-4-11-21(18)30-22/h5,7,10,13,19H,3-4,6,8-9,11-12,14-15H2,1-2H3,(H,25,27)/t19-/m0/s1
InChIKeyFOVULTQAHUCVMG-IBGZPJMESA-N
XLogP4.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8504343
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]furan-3-carboxamide
CID 8012550
N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 55380619
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide
CID 51958283
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8504329
2-bromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 55406126
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55331500
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55331652
N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51931567
N-(2,3-dimethylphenyl)-2-[[2-(2-fluorophenyl)sulfanylacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
CID 41306981
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 8001195
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 78873041

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 8002175) is N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2cc3c(s2)CCCC3)c1C.
What is the InChIKey of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is FOVULTQAHUCVMG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-16-7-5-10-20(17(16)2)25-23(27)15-26(14-19-9-6-12-29-19)24(28)22-13-18-8-3-4-11-21(18)30-22/h5,7,10,13,19H,3-4,6,8-9,11-12,14-15H2,1-2H3,(H,25,27)/t19-/m0/s1.
What are the key properties of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 426.58 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 8002175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).