ethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate

C23H22ClNO2S — CID 90112613

IUPACethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2cc(-c3ccc(Cl)s3)cc3c2CCC3)cc1
InChIInChI=1S/C23H22ClNO2S/c1-2-27-23(26)12-15-6-8-18(9-7-15)25-20-14-17(21-10-11-22(24)28-21)13-16-4-3-5-19(16)20/h6-11,13-14,25H,2-5,12H2,1H3
InChIKeyYUBLWRYYQRRPFX-UHFFFAOYSA-N
MW411.95 g/mol
LogP6.41
Rot. Bonds6

About ethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate

ethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate (PubChem CID 90112613) has the molecular formula C23H22ClNO2S and a molecular weight of 411.95 g/mol. Its IUPAC name is ethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate
PubChem CID90112613
Molecular FormulaC23H22ClNO2S
Molecular Weight411.95 g/mol
Exact Mass411.11
IUPAC Nameethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2cc(-c3ccc(Cl)s3)cc3c2CCC3)cc1
InChIInChI=1S/C23H22ClNO2S/c1-2-27-23(26)12-15-6-8-18(9-7-15)25-20-14-17(21-10-11-22(24)28-21)13-16-4-3-5-19(16)20/h6-11,13-14,25H,2-5,12H2,1H3
InChIKeyYUBLWRYYQRRPFX-UHFFFAOYSA-N
XLogP6.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate
CID 90112555
ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate
CID 118037309
2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 74221039
dipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate
CID 90112830
ethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate
CID 118693425
2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine
CID 121341237
methyl 2-[4-[[4-chloro-6-(5-chlorothiophen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetate
CID 74221164
ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
CID 116932100
ethyl 2-[4-[(5-chloro-2-hydroxybenzoyl)amino]phenyl]acetate
CID 76852556
2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetohydrazide
CID 163659362
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
ethyl 2-[4-[(3-methylphenyl)methylamino]phenyl]acetate
CID 175503495

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate (CID 90112613) is ethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(Nc2cc(-c3ccc(Cl)s3)cc3c2CCC3)cc1.
What is the InChIKey of ethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate?
The InChIKey is YUBLWRYYQRRPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO2S/c1-2-27-23(26)12-15-6-8-18(9-7-15)25-20-14-17(21-10-11-22(24)28-21)13-16-4-3-5-19(16)20/h6-11,13-14,25H,2-5,12H2,1H3.
What are the key properties of ethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate?
ethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate has a molecular weight of 411.95 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate is sourced from PubChem (CID 90112613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).