[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium

C24H29N2O3S+ — CID 8997999

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCOc1ccc(NC(=O)C[NH2+][C@H](c2ccc(C(C)C)cc2)c2cccs2)cc1OC
InChIInChI=1S/C24H28N2O3S/c1-16(2)17-7-9-18(10-8-17)24(22-6-5-13-30-22)25-15-23(27)26-19-11-12-20(28-3)21(14-19)29-4/h5-14,16,24-25H,15H2,1-4H3,(H,26,27)/p+1/t24-/m1/s1
InChIKeyXIOFIBCCXYONLK-XMMPIXPASA-O
MW425.57 g/mol
LogP4.18
Rot. Bonds9

About [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium

[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 8997999) has the molecular formula C24H29N2O3S+ and a molecular weight of 425.57 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID8997999
Molecular FormulaC24H29N2O3S+
Molecular Weight425.57 g/mol
Exact Mass425.19
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCOc1ccc(NC(=O)C[NH2+][C@H](c2ccc(C(C)C)cc2)c2cccs2)cc1OC
InChIInChI=1S/C24H28N2O3S/c1-16(2)17-7-9-18(10-8-17)24(22-6-5-13-30-22)25-15-23(27)26-19-11-12-20(28-3)21(14-19)29-4/h5-14,16,24-25H,15H2,1-4H3,(H,26,27)/p+1/t24-/m1/s1
InChIKeyXIOFIBCCXYONLK-XMMPIXPASA-O
XLogP4.18
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium with MolForge

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8922979
[2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998234
[2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051720
[2-(3-chloroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051679
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050415
benzhydryl-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]azanium
CID 7999776
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998302
[2-(3-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862498
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9051932
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051091
1-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4995213
N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 26695152

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium (CID 8997999) is [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium is COc1ccc(NC(=O)C[NH2+][C@H](c2ccc(C(C)C)cc2)c2cccs2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is XIOFIBCCXYONLK-XMMPIXPASA-O. The full InChI is InChI=1S/C24H28N2O3S/c1-16(2)17-7-9-18(10-8-17)24(22-6-5-13-30-22)25-15-23(27)26-19-11-12-20(28-3)21(14-19)29-4/h5-14,16,24-25H,15H2,1-4H3,(H,26,27)/p+1/t24-/m1/s1.
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium?
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 425.57 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 8997999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).