2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide

C14H14ClN3O2S — CID 5066507

IUPAC2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)CCl)CSC3)cc1
InChIInChI=1S/C14H14ClN3O2S/c1-20-10-4-2-9(3-5-10)18-14(16-13(19)6-15)11-7-21-8-12(11)17-18/h2-5H,6-8H2,1H3,(H,16,19)
InChIKeyVBHNDRFOCUQDRA-UHFFFAOYSA-N
MW323.81 g/mol
LogP2.81
Rot. Bonds4

About 2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide

2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide (PubChem CID 5066507) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
PubChem CID5066507
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)CCl)CSC3)cc1
InChIInChI=1S/C14H14ClN3O2S/c1-20-10-4-2-9(3-5-10)18-14(16-13(19)6-15)11-7-21-8-12(11)17-18/h2-5H,6-8H2,1H3,(H,16,19)
InChIKeyVBHNDRFOCUQDRA-UHFFFAOYSA-N
XLogP2.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The IUPAC name of 2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide (CID 5066507) is 2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide is COc1ccc(-n2nc3c(c2NC(=O)CCl)CSC3)cc1.
What is the InChIKey of 2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The InChIKey is VBHNDRFOCUQDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c1-20-10-4-2-9(3-5-10)18-14(16-13(19)6-15)11-7-21-8-12(11)17-18/h2-5H,6-8H2,1H3,(H,16,19).
What are the key properties of 2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide has a molecular weight of 323.81 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide is sourced from PubChem (CID 5066507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).