1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea

C13H17ClN2O3S — CID 75507445

IUPAC1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)C1CS(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C13H17ClN2O3S/c1-8(2)15-13(17)16(3)11-7-20(18,19)12-5-4-9(14)6-10(11)12/h4-6,8,11H,7H2,1-3H3,(H,15,17)
InChIKeyLLPHFPMXVCMNEY-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.22
Rot. Bonds2

About 1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea

1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea (PubChem CID 75507445) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea
PubChem CID75507445
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)C1CS(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C13H17ClN2O3S/c1-8(2)15-13(17)16(3)11-7-20(18,19)12-5-4-9(14)6-10(11)12/h4-6,8,11H,7H2,1-3H3,(H,15,17)
InChIKeyLLPHFPMXVCMNEY-UHFFFAOYSA-N
XLogP2.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea (CID 75507445) is 1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)C1CS(=O)(=O)c2ccc(Cl)cc21.
What is the InChIKey of 1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea?
The InChIKey is LLPHFPMXVCMNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-8(2)15-13(17)16(3)11-7-20(18,19)12-5-4-9(14)6-10(11)12/h4-6,8,11H,7H2,1-3H3,(H,15,17).
What are the key properties of 1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea?
1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea has a molecular weight of 316.81 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 75507445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).