[1-(2,6-dichlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone

C21H20Cl2N4OS — CID 146302982

IUPAC[1-(2,6-dichlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nn(-c3c(Cl)cccc3Cl)c3c2CCc2sccc2-3)CC1
InChIInChI=1S/C21H20Cl2N4OS/c1-25-8-10-26(11-9-25)21(28)18-14-5-6-17-13(7-12-29-17)19(14)27(24-18)20-15(22)3-2-4-16(20)23/h2-4,7,12H,5-6,8-11H2,1H3
InChIKeyOQERVLQIICMDAW-UHFFFAOYSA-N
MW447.39 g/mol
LogP4.39
Rot. Bonds2

About [1-(2,6-dichlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone

[1-(2,6-dichlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 146302982) has the molecular formula C21H20Cl2N4OS and a molecular weight of 447.39 g/mol. Its IUPAC name is [1-(2,6-dichlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2,6-dichlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID146302982
Molecular FormulaC21H20Cl2N4OS
Molecular Weight447.39 g/mol
Exact Mass446.07
IUPAC Name[1-(2,6-dichlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nn(-c3c(Cl)cccc3Cl)c3c2CCc2sccc2-3)CC1
InChIInChI=1S/C21H20Cl2N4OS/c1-25-8-10-26(11-9-25)21(28)18-14-5-6-17-13(7-12-29-17)19(14)27(24-18)20-15(22)3-2-4-16(20)23/h2-4,7,12H,5-6,8-11H2,1H3
InChIKeyOQERVLQIICMDAW-UHFFFAOYSA-N
XLogP4.39
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-chlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone
CID 146302965
[1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 146303034
N-[3-chloro-4-[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]phenyl]acetamide
CID 146302900
(4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone
CID 22517041
N-(4-chloro-2-methylphenyl)-1-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide
CID 20948598
3-methyl-1-phenyl-4,5-dihydrothieno[2,3-g]indazole
CID 146311466
N-(2,6-dichlorophenyl)-4-methylpiperazine-1-carboxamide
CID 108988464
[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78893088
4,5-dihydrothieno[2,3-g][1,2]benzoxazol-3-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 20943520
[6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 50896191
[1-(2-chlorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66578919
2-chloro-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26157840

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dichlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2,6-dichlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 146302982) is [1-(2,6-dichlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2,6-dichlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2,6-dichlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2nn(-c3c(Cl)cccc3Cl)c3c2CCc2sccc2-3)CC1.
What is the InChIKey of [1-(2,6-dichlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OQERVLQIICMDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4OS/c1-25-8-10-26(11-9-25)21(28)18-14-5-6-17-13(7-12-29-17)19(14)27(24-18)20-15(22)3-2-4-16(20)23/h2-4,7,12H,5-6,8-11H2,1H3.
What are the key properties of [1-(2,6-dichlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(2,6-dichlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 447.39 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dichlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 146302982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).