1-(1,1-dioxo-1-benzothiophen-6-yl)-3-(6-methyl-3-pyridinyl)urea

C15H13N3O3S — CID 178016655

IUPAC1-(1,1-dioxo-1-benzothiophen-6-yl)-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(c2)S(=O)(=O)C=C3)cn1
InChIInChI=1S/C15H13N3O3S/c1-10-2-4-13(9-16-10)18-15(19)17-12-5-3-11-6-7-22(20,21)14(11)8-12/h2-9H,1H3,(H2,17,18,19)
InChIKeyJRIVAHAUNZZOBW-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.79
Rot. Bonds2

About 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-(6-methyl-3-pyridinyl)urea

1-(1,1-dioxo-1-benzothiophen-6-yl)-3-(6-methyl-3-pyridinyl)urea (PubChem CID 178016655) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxo-1-benzothiophen-6-yl)-3-(6-methyl-3-pyridinyl)urea
PubChem CID178016655
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name1-(1,1-dioxo-1-benzothiophen-6-yl)-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(c2)S(=O)(=O)C=C3)cn1
InChIInChI=1S/C15H13N3O3S/c1-10-2-4-13(9-16-10)18-15(19)17-12-5-3-11-6-7-22(20,21)14(11)8-12/h2-9H,1H3,(H2,17,18,19)
InChIKeyJRIVAHAUNZZOBW-UHFFFAOYSA-N
XLogP2.79
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis(6-methyl-3-pyridinyl)urea
CID 102308841
1-(3-hydroxyphenyl)-3-(6-methyl-3-pyridinyl)urea
CID 108895931
1-(6-methyl-3-pyridinyl)-3-pyridin-3-ylurea
CID 108865035
2-(2,5-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)acetamide
CID 75374354
1-(2,5-dichlorophenyl)-3-(6-methyl-3-pyridinyl)urea
CID 108886244
1-(6-methyl-3-pyridinyl)-3-(6-oxo-1H-pyridazin-3-yl)urea
CID 108887535
3-[(6-methyl-3-pyridinyl)carbamoylamino]pyridine-2-carboxylic acid
CID 104743784
N-fluoro-2-[(6-methyl-3-pyridinyl)carbamoylamino]acetamide
CID 144801403
(2S)-2-hydroxy-3-[(6-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 107840624
(2R)-3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoylamino]butanoic acid
CID 103928206
N-(6-methyl-3-pyridinyl)-2-pyridin-4-ylacetamide
CID 112532425
6-methyl-N-[4-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide
CID 38477101

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-(6-methyl-3-pyridinyl)urea (CID 178016655) is 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-(6-methyl-3-pyridinyl)urea is Cc1ccc(NC(=O)Nc2ccc3c(c2)S(=O)(=O)C=C3)cn1.
What is the InChIKey of 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is JRIVAHAUNZZOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-10-2-4-13(9-16-10)18-15(19)17-12-5-3-11-6-7-22(20,21)14(11)8-12/h2-9H,1H3,(H2,17,18,19).
What are the key properties of 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-(6-methyl-3-pyridinyl)urea?
1-(1,1-dioxo-1-benzothiophen-6-yl)-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 315.35 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 178016655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).