1,1-dimethyl-3-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]urea

C22H23N7O4S — CID 68881206

IUPAC1,1-dimethyl-3-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]urea
SMILESCN(C)C(=O)Nc1ccc(C2=C3C(=O)c4c(NC(=O)NN5CCOCC5)cccc4C3N=N2)s1
InChIInChI=1S/C22H23N7O4S/c1-28(2)22(32)24-15-7-6-14(34-15)19-17-18(25-26-19)12-4-3-5-13(16(12)20(17)30)23-21(31)27-29-8-10-33-11-9-29/h3-7,18H,8-11H2,1-2H3,(H,24,32)(H2,23,27,31)
InChIKeyQUWUWUVVCURHRX-UHFFFAOYSA-N
MW481.54 g/mol
LogP3.32
Rot. Bonds4

About 1,1-dimethyl-3-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]urea

1,1-dimethyl-3-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]urea (PubChem CID 68881206) has the molecular formula C22H23N7O4S and a molecular weight of 481.54 g/mol. Its IUPAC name is 1,1-dimethyl-3-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]urea
PubChem CID68881206
Molecular FormulaC22H23N7O4S
Molecular Weight481.54 g/mol
Exact Mass481.15
IUPAC Name1,1-dimethyl-3-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]urea
SMILESCN(C)C(=O)Nc1ccc(C2=C3C(=O)c4c(NC(=O)NN5CCOCC5)cccc4C3N=N2)s1
InChIInChI=1S/C22H23N7O4S/c1-28(2)22(32)24-15-7-6-14(34-15)19-17-18(25-26-19)12-4-3-5-13(16(12)20(17)30)23-21(31)27-29-8-10-33-11-9-29/h3-7,18H,8-11H2,1-2H3,(H,24,32)(H2,23,27,31)
InChIKeyQUWUWUVVCURHRX-UHFFFAOYSA-N
XLogP3.32
TPSA127.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]urea (CID 68881206) is 1,1-dimethyl-3-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]urea is CN(C)C(=O)Nc1ccc(C2=C3C(=O)c4c(NC(=O)NN5CCOCC5)cccc4C3N=N2)s1.
What is the InChIKey of 1,1-dimethyl-3-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]urea?
The InChIKey is QUWUWUVVCURHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O4S/c1-28(2)22(32)24-15-7-6-14(34-15)19-17-18(25-26-19)12-4-3-5-13(16(12)20(17)30)23-21(31)27-29-8-10-33-11-9-29/h3-7,18H,8-11H2,1-2H3,(H,24,32)(H2,23,27,31).
What are the key properties of 1,1-dimethyl-3-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]urea?
1,1-dimethyl-3-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]urea has a molecular weight of 481.54 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]urea is sourced from PubChem (CID 68881206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).