4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one

C21H23ClN2O2S — CID 9261901

IUPAC4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(Cc4ccc(Cl)s4)CC3)cc(=O)oc2c1C
InChIInChI=1S/C21H23ClN2O2S/c1-14-3-5-18-16(11-20(25)26-21(18)15(14)2)12-23-7-9-24(10-8-23)13-17-4-6-19(22)27-17/h3-6,11H,7-10,12-13H2,1-2H3
InChIKeyRCASRVKNWBMBJC-UHFFFAOYSA-N
MW402.95 g/mol
LogP4.44
Rot. Bonds4

About 4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one

4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one (PubChem CID 9261901) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
PubChem CID9261901
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(Cc4ccc(Cl)s4)CC3)cc(=O)oc2c1C
InChIInChI=1S/C21H23ClN2O2S/c1-14-3-5-18-16(11-20(25)26-21(18)15(14)2)12-23-7-9-24(10-8-23)13-17-4-6-19(22)27-17/h3-6,11H,7-10,12-13H2,1-2H3
InChIKeyRCASRVKNWBMBJC-UHFFFAOYSA-N
XLogP4.44
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7,8-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 2044963
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2099268
7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2690511
4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
CID 2450878
4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 37446051
7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 25471764
4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 55601008
6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one
CID 8986395
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one
CID 119035625
N-(5-chloro-2-hydroxyphenyl)-1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide
CID 60512055
7,8-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one
CID 3924084

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one (CID 9261901) is 4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CN3CCN(Cc4ccc(Cl)s4)CC3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is RCASRVKNWBMBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-14-3-5-18-16(11-20(25)26-21(18)15(14)2)12-23-7-9-24(10-8-23)13-17-4-6-19(22)27-17/h3-6,11H,7-10,12-13H2,1-2H3.
What are the key properties of 4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 402.95 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 9261901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).