1-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea

C15H18N4O3S — CID 124617630

IUPAC1-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea
SMILESCc1cnn(CCNC(=O)N[C@H]2CS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C15H18N4O3S/c1-11-8-17-19(9-11)7-6-16-15(20)18-13-10-23(21,22)14-5-3-2-4-12(13)14/h2-5,8-9,13H,6-7,10H2,1H3,(H2,16,18,20)/t13-/m0/s1
InChIKeyVOYQJQXYGLDHEH-ZDUSSCGKSA-N
MW334.40 g/mol
LogP1.02
Rot. Bonds4

About 1-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea

1-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea (PubChem CID 124617630) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea
PubChem CID124617630
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name1-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea
SMILESCc1cnn(CCNC(=O)N[C@H]2CS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C15H18N4O3S/c1-11-8-17-19(9-11)7-6-16-15(20)18-13-10-23(21,22)14-5-3-2-4-12(13)14/h2-5,8-9,13H,6-7,10H2,1H3,(H2,16,18,20)/t13-/m0/s1
InChIKeyVOYQJQXYGLDHEH-ZDUSSCGKSA-N
XLogP1.02
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea?
The IUPAC name of 1-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea (CID 124617630) is 1-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea?
The canonical SMILES for 1-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea is Cc1cnn(CCNC(=O)N[C@H]2CS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 1-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea?
The InChIKey is VOYQJQXYGLDHEH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-11-8-17-19(9-11)7-6-16-15(20)18-13-10-23(21,22)14-5-3-2-4-12(13)14/h2-5,8-9,13H,6-7,10H2,1H3,(H2,16,18,20)/t13-/m0/s1.
What are the key properties of 1-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea?
1-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea has a molecular weight of 334.40 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea is sourced from PubChem (CID 124617630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).