ethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate

C18H18ClNO2S — CID 7032953

IUPACethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCCOC(=O)N[C@H]1Cc2ccccc2[C@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO2S/c1-2-22-18(21)20-16-11-12-5-3-4-6-15(12)17(16)23-14-9-7-13(19)8-10-14/h3-10,16-17H,2,11H2,1H3,(H,20,21)/t16-,17+/m0/s1
InChIKeyNVJOKZZYFMPHNR-DLBZAZTESA-N
MW347.87 g/mol
LogP4.84
Rot. Bonds4

About ethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate

ethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate (PubChem CID 7032953) has the molecular formula C18H18ClNO2S and a molecular weight of 347.87 g/mol. Its IUPAC name is ethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate
PubChem CID7032953
Molecular FormulaC18H18ClNO2S
Molecular Weight347.87 g/mol
Exact Mass347.07
IUPAC Nameethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCCOC(=O)N[C@H]1Cc2ccccc2[C@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO2S/c1-2-22-18(21)20-16-11-12-5-3-4-6-15(12)17(16)23-14-9-7-13(19)8-10-14/h3-10,16-17H,2,11H2,1H3,(H,20,21)/t16-,17+/m0/s1
InChIKeyNVJOKZZYFMPHNR-DLBZAZTESA-N
XLogP4.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R)-1-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 59684529
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ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
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ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
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ethyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate
CID 19697803
N-[(1R,2R)-1-ethylsulfanyl-2,3-dihydro-1H-inden-2-yl]-2-methoxy-2-phenylacetamide
CID 137441325
N-(1-ethylsulfanyl-2,3-dihydro-1H-inden-2-yl)-2-methoxy-2-phenylacetamide
CID 130292780
[(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate
CID 100985430
N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide
CID 165456832
ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
CID 3089950
benzyl N-[(2R,3R)-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 143231679
ethyl (1R,2R)-1-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
CID 102322788

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate?
The IUPAC name of ethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate (CID 7032953) is ethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate?
The canonical SMILES for ethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate is CCOC(=O)N[C@H]1Cc2ccccc2[C@H]1Sc1ccc(Cl)cc1.
What is the InChIKey of ethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate?
The InChIKey is NVJOKZZYFMPHNR-DLBZAZTESA-N. The full InChI is InChI=1S/C18H18ClNO2S/c1-2-22-18(21)20-16-11-12-5-3-4-6-15(12)17(16)23-14-9-7-13(19)8-10-14/h3-10,16-17H,2,11H2,1H3,(H,20,21)/t16-,17+/m0/s1.
What are the key properties of ethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate?
ethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate has a molecular weight of 347.87 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate is sourced from PubChem (CID 7032953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).