1-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-(4-methoxy-6-methyl-1H-triazin-2-yl)urea

C13H17N5O6S2 — CID 70353868

IUPAC1-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-(4-methoxy-6-methyl-1H-triazin-2-yl)urea
SMILESCOC1=NN(NC(=O)NS(=O)(=O)c2sccc2C2OCCO2)NC(C)=C1
InChIInChI=1S/C13H17N5O6S2/c1-8-7-10(22-2)15-18(14-8)16-13(19)17-26(20,21)12-9(3-6-25-12)11-23-4-5-24-11/h3,6-7,11,14H,4-5H2,1-2H3,(H2,16,17,19)
InChIKeyMXNOVLWOVZPNAC-UHFFFAOYSA-N
MW403.44 g/mol
LogP0.38
Rot. Bonds4

About 1-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-(4-methoxy-6-methyl-1H-triazin-2-yl)urea

1-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-(4-methoxy-6-methyl-1H-triazin-2-yl)urea (PubChem CID 70353868) has the molecular formula C13H17N5O6S2 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-(4-methoxy-6-methyl-1H-triazin-2-yl)urea.

Molecular Properties

Compound Name1-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-(4-methoxy-6-methyl-1H-triazin-2-yl)urea
PubChem CID70353868
Molecular FormulaC13H17N5O6S2
Molecular Weight403.44 g/mol
Exact Mass403.06
IUPAC Name1-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-(4-methoxy-6-methyl-1H-triazin-2-yl)urea
SMILESCOC1=NN(NC(=O)NS(=O)(=O)c2sccc2C2OCCO2)NC(C)=C1
InChIInChI=1S/C13H17N5O6S2/c1-8-7-10(22-2)15-18(14-8)16-13(19)17-26(20,21)12-9(3-6-25-12)11-23-4-5-24-11/h3,6-7,11,14H,4-5H2,1-2H3,(H2,16,17,19)
InChIKeyMXNOVLWOVZPNAC-UHFFFAOYSA-N
XLogP0.38
TPSA130.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(1,3-dioxolan-2-yl)-N-propan-2-ylthiophene-2-sulfonamide
CID 19434035
3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid
CID 87472470
3-(1,3-dioxolan-2-yl)-N-(4-hydroxybutyl)thiophene-2-sulfonamide
CID 19434018
ethyl 2-(N-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-methoxyanilino)acetate
CID 19434054
3-cyclopropyl-N-(3-methoxyphenyl)sulfonylthiophene-2-carboxamide
CID 56827654
4-amino-N-(4,6-dimethoxy-1H-triazin-2-yl)benzenesulfonamide
CID 154105914
(2R,3S)-N-(3-methylthiophen-2-yl)sulfonyl-2-prop-1-en-2-yloxolane-3-carboxamide
CID 154869025
1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea
CID 14014026
N'-(4-methoxyphenyl)sulfonyl-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide
CID 26950907
3,4-dimethoxy-N-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]benzenesulfonamide
CID 55428335
2-[(3-cyclopropylthiophen-2-yl)sulfonylamino]-2-phenylacetic acid
CID 166263601
1-butyl-3-(3-methylthiophen-2-yl)sulfonylurea
CID 13203354

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-(4-methoxy-6-methyl-1H-triazin-2-yl)urea?
The IUPAC name of 1-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-(4-methoxy-6-methyl-1H-triazin-2-yl)urea (CID 70353868) is 1-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-(4-methoxy-6-methyl-1H-triazin-2-yl)urea.
What is the SMILES notation for 1-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-(4-methoxy-6-methyl-1H-triazin-2-yl)urea?
The canonical SMILES for 1-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-(4-methoxy-6-methyl-1H-triazin-2-yl)urea is COC1=NN(NC(=O)NS(=O)(=O)c2sccc2C2OCCO2)NC(C)=C1.
What is the InChIKey of 1-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-(4-methoxy-6-methyl-1H-triazin-2-yl)urea?
The InChIKey is MXNOVLWOVZPNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O6S2/c1-8-7-10(22-2)15-18(14-8)16-13(19)17-26(20,21)12-9(3-6-25-12)11-23-4-5-24-11/h3,6-7,11,14H,4-5H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-(4-methoxy-6-methyl-1H-triazin-2-yl)urea?
1-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-(4-methoxy-6-methyl-1H-triazin-2-yl)urea has a molecular weight of 403.44 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]sulfonyl-3-(4-methoxy-6-methyl-1H-triazin-2-yl)urea is sourced from PubChem (CID 70353868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).