3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid

C20H18ClN4O5S+ — CID 131709474

IUPAC3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid
SMILESCc1csc(CN2C(=O)C(C(=O)O)C=[N+](c3ccc4c(c3)n(C)c(=O)n4C)C2=O)c1Cl
InChIInChI=1S/C20H17ClN4O5S/c1-10-9-31-15(16(10)21)8-25-17(26)12(18(27)28)7-24(20(25)30)11-4-5-13-14(6-11)23(3)19(29)22(13)2/h4-7,9,12H,8H2,1-3H3/p+1
InChIKeyAUTSKVDZPNFTNQ-UHFFFAOYSA-O
MW461.91 g/mol
LogP2.48
Rot. Bonds4

About 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid

3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid (PubChem CID 131709474) has the molecular formula C20H18ClN4O5S+ and a molecular weight of 461.91 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid
PubChem CID131709474
Molecular FormulaC20H18ClN4O5S+
Molecular Weight461.91 g/mol
Exact Mass461.07
IUPAC Name3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid
SMILESCc1csc(CN2C(=O)C(C(=O)O)C=[N+](c3ccc4c(c3)n(C)c(=O)n4C)C2=O)c1Cl
InChIInChI=1S/C20H17ClN4O5S/c1-10-9-31-15(16(10)21)8-25-17(26)12(18(27)28)7-24(20(25)30)11-4-5-13-14(6-11)23(3)19(29)22(13)2/h4-7,9,12H,8H2,1-3H3/p+1
InChIKeyAUTSKVDZPNFTNQ-UHFFFAOYSA-O
XLogP2.48
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylate
CID 131709515
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetic acid
CID 45157012
5-chloro-1,3-dimethylbenzimidazol-2-one;ethane
CID 144584589
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanamide
CID 21367833
N-(5-chloro-2-methylphenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
CID 110772315
2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975675
1,3,5,6-tetramethylbenzimidazol-2-one
CID 23560568
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylacetamide
CID 50784526
3-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126106033
2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoethoxy]acetic acid
CID 62300427
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-methylphenyl)propanamide
CID 110778945
2-(4-chlorophenoxy)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid?
The IUPAC name of 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid (CID 131709474) is 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid is Cc1csc(CN2C(=O)C(C(=O)O)C=[N+](c3ccc4c(c3)n(C)c(=O)n4C)C2=O)c1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid?
The InChIKey is AUTSKVDZPNFTNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17ClN4O5S/c1-10-9-31-15(16(10)21)8-25-17(26)12(18(27)28)7-24(20(25)30)11-4-5-13-14(6-11)23(3)19(29)22(13)2/h4-7,9,12H,8H2,1-3H3/p+1.
What are the key properties of 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid?
3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid has a molecular weight of 461.91 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid is sourced from PubChem (CID 131709474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).