1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea

C22H24N4O3S — CID 154858095

IUPAC1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea
SMILESCC(NC(=O)NCc1ccc2c(c1)CCS2(=O)=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H24N4O3S/c1-16(20-13-24-26(15-20)14-17-5-3-2-4-6-17)25-22(27)23-12-18-7-8-21-19(11-18)9-10-30(21,28)29/h2-8,11,13,15-16H,9-10,12,14H2,1H3,(H2,23,25,27)
InChIKeyQXIJLONUZPEJJC-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.82
Rot. Bonds6

About 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea

1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea (PubChem CID 154858095) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea
PubChem CID154858095
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea
SMILESCC(NC(=O)NCc1ccc2c(c1)CCS2(=O)=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H24N4O3S/c1-16(20-13-24-26(15-20)14-17-5-3-2-4-6-17)25-22(27)23-12-18-7-8-21-19(11-18)9-10-30(21,28)29/h2-8,11,13,15-16H,9-10,12,14H2,1H3,(H2,23,25,27)
InChIKeyQXIJLONUZPEJJC-UHFFFAOYSA-N
XLogP2.82
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea with MolForge

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Related Compounds

1-[(1R)-1-(1-benzylpyrazol-4-yl)ethyl]-3-[2-(1-hydroxycyclobutyl)ethyl]urea
CID 124854952
1-[(1S)-1-(1-benzylpyrazol-4-yl)ethyl]-3-[2-(1-hydroxycyclobutyl)ethyl]urea
CID 124854951
1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 71967479
1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea
CID 86996888
1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
CID 86996629
1-[(1-benzylpyrazol-4-yl)methyl]-3-[(1S)-1-(furan-2-yl)ethyl]urea
CID 94166163
N-[1-(1-benzylpyrazol-4-yl)ethyl]-4-ethylpiperazine-1-carboxamide
CID 75390241
1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 75390022
N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774303
2-amino-N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120993484
1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 75390009
N-[(1S)-1-(1-benzylpyrazol-4-yl)ethyl]-2-(1,2-oxazol-3-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea?
The IUPAC name of 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea (CID 154858095) is 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea.
What is the SMILES notation for 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea?
The canonical SMILES for 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea is CC(NC(=O)NCc1ccc2c(c1)CCS2(=O)=O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea?
The InChIKey is QXIJLONUZPEJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-16(20-13-24-26(15-20)14-17-5-3-2-4-6-17)25-22(27)23-12-18-7-8-21-19(11-18)9-10-30(21,28)29/h2-8,11,13,15-16H,9-10,12,14H2,1H3,(H2,23,25,27).
What are the key properties of 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea?
1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea has a molecular weight of 424.53 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea is sourced from PubChem (CID 154858095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).