1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea

C18H20N4OS — CID 126822068

IUPAC1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea
SMILESCn1ncc(C2CC2)c1CNC(=O)NCc1cccc2ccsc12
InChIInChI=1S/C18H20N4OS/c1-22-16(15(10-21-22)12-5-6-12)11-20-18(23)19-9-14-4-2-3-13-7-8-24-17(13)14/h2-4,7-8,10,12H,5-6,9,11H2,1H3,(H2,19,20,23)
InChIKeyRPWRETWHDQQAAE-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.51
Rot. Bonds5

About 1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea

1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea (PubChem CID 126822068) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea
PubChem CID126822068
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea
SMILESCn1ncc(C2CC2)c1CNC(=O)NCc1cccc2ccsc12
InChIInChI=1S/C18H20N4OS/c1-22-16(15(10-21-22)12-5-6-12)11-20-18(23)19-9-14-4-2-3-13-7-8-24-17(13)14/h2-4,7-8,10,12H,5-6,9,11H2,1H3,(H2,19,20,23)
InChIKeyRPWRETWHDQQAAE-UHFFFAOYSA-N
XLogP3.51
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea?
The IUPAC name of 1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea (CID 126822068) is 1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea.
What is the SMILES notation for 1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea?
The canonical SMILES for 1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea is Cn1ncc(C2CC2)c1CNC(=O)NCc1cccc2ccsc12.
What is the InChIKey of 1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea?
The InChIKey is RPWRETWHDQQAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-22-16(15(10-21-22)12-5-6-12)11-20-18(23)19-9-14-4-2-3-13-7-8-24-17(13)14/h2-4,7-8,10,12H,5-6,9,11H2,1H3,(H2,19,20,23).
What are the key properties of 1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea?
1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea has a molecular weight of 340.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea is sourced from PubChem (CID 126822068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).