(2,2-dimethyl-1,3-dioxol-4-yl)methyl 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate

C20H23N3O7S — CID 170552382

IUPAC(2,2-dimethyl-1,3-dioxol-4-yl)methyl 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate
SMILESCOc1ccc(NC(=O)CSc2ncc(C(=O)OCC3=COC(C)(C)O3)[nH]2)cc1OC
InChIInChI=1S/C20H23N3O7S/c1-20(2)29-10-13(30-20)9-28-18(25)14-8-21-19(23-14)31-11-17(24)22-12-5-6-15(26-3)16(7-12)27-4/h5-8,10H,9,11H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyGDTLXLNHYPKZKL-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.94
Rot. Bonds9

About (2,2-dimethyl-1,3-dioxol-4-yl)methyl 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate

(2,2-dimethyl-1,3-dioxol-4-yl)methyl 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate (PubChem CID 170552382) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxol-4-yl)methyl 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxol-4-yl)methyl 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate
PubChem CID170552382
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name(2,2-dimethyl-1,3-dioxol-4-yl)methyl 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate
SMILESCOc1ccc(NC(=O)CSc2ncc(C(=O)OCC3=COC(C)(C)O3)[nH]2)cc1OC
InChIInChI=1S/C20H23N3O7S/c1-20(2)29-10-13(30-20)9-28-18(25)14-8-21-19(23-14)31-11-17(24)22-12-5-6-15(26-3)16(7-12)27-4/h5-8,10H,9,11H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyGDTLXLNHYPKZKL-UHFFFAOYSA-N
XLogP2.94
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-methyl-1H-imidazole-5-carboxamide;ethane
CID 163392546
ethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate
CID 163392537
2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 2042300
N-(3,4-dimethoxyphenyl)-2-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 16813592
methyl 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780502
N-(3,4-dimethoxyphenyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 2478928
N-(3-chloro-4-methoxyphenyl)-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 50799452
N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135888181
N-(3,4-dimethoxyphenyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 2708642
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136617047

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxol-4-yl)methyl 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate?
The IUPAC name of (2,2-dimethyl-1,3-dioxol-4-yl)methyl 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate (CID 170552382) is (2,2-dimethyl-1,3-dioxol-4-yl)methyl 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxol-4-yl)methyl 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxol-4-yl)methyl 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate is COc1ccc(NC(=O)CSc2ncc(C(=O)OCC3=COC(C)(C)O3)[nH]2)cc1OC.
What is the InChIKey of (2,2-dimethyl-1,3-dioxol-4-yl)methyl 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate?
The InChIKey is GDTLXLNHYPKZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-20(2)29-10-13(30-20)9-28-18(25)14-8-21-19(23-14)31-11-17(24)22-12-5-6-15(26-3)16(7-12)27-4/h5-8,10H,9,11H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of (2,2-dimethyl-1,3-dioxol-4-yl)methyl 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate?
(2,2-dimethyl-1,3-dioxol-4-yl)methyl 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate has a molecular weight of 449.49 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxol-4-yl)methyl 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 170552382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).