ethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid

C15H17N3O2S — CID 91038376

IUPACethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid
SMILESCCN(C(=O)O)[C@@H]1Cc2ccccc2[C@H]1Sc1ncc[nH]1
InChIInChI=1S/C15H17N3O2S/c1-2-18(15(19)20)12-9-10-5-3-4-6-11(10)13(12)21-14-16-7-8-17-14/h3-8,12-13H,2,9H2,1H3,(H,16,17)(H,19,20)/t12-,13-/m1/s1
InChIKeyYFNMPDQVELXAII-CHWSQXEVSA-N
MW303.39 g/mol
LogP3.17
Rot. Bonds4

About ethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid

ethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid (PubChem CID 91038376) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is ethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid.

Molecular Properties

Compound Nameethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid
PubChem CID91038376
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Nameethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid
SMILESCCN(C(=O)O)[C@@H]1Cc2ccccc2[C@H]1Sc1ncc[nH]1
InChIInChI=1S/C15H17N3O2S/c1-2-18(15(19)20)12-9-10-5-3-4-6-11(10)13(12)21-14-16-7-8-17-14/h3-8,12-13H,2,9H2,1H3,(H,16,17)(H,19,20)/t12-,13-/m1/s1
InChIKeyYFNMPDQVELXAII-CHWSQXEVSA-N
XLogP3.17
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid with MolForge

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Related Compounds

N-methyl-N-pentyl-1-phenylsulfanyl-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 19075676
(1S,2R)-2-(diethylamino)-2,3-dihydro-1H-inden-1-ol
CID 131856725
2-[[1-(ethylamino)-2,3-dihydro-1H-inden-2-yl]sulfanyl]-1H-pyrimidin-6-one
CID 64611334
1-(2,3-dihydro-1-benzofuran-2-yl)-2-(1H-imidazol-2-yl)ethanone
CID 43162766
tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid
CID 69235919
N-cyclopentyl-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 134060952
N-(azetidin-3-yl)-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 66215662
N-[1-(1H-imidazol-2-yl)propyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 106704075
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-1H-imidazole
CID 107781410
N-(3-aminopropyl)-N-ethylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396266
N-ethyl-N-piperidin-3-yl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 60807234
N-piperidin-4-yl-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 60806589

Frequently Asked Questions

What is the IUPAC name of ethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid?
The IUPAC name of ethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid (CID 91038376) is ethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid.
What is the SMILES notation for ethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid?
The canonical SMILES for ethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid is CCN(C(=O)O)[C@@H]1Cc2ccccc2[C@H]1Sc1ncc[nH]1.
What is the InChIKey of ethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid?
The InChIKey is YFNMPDQVELXAII-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-2-18(15(19)20)12-9-10-5-3-4-6-11(10)13(12)21-14-16-7-8-17-14/h3-8,12-13H,2,9H2,1H3,(H,16,17)(H,19,20)/t12-,13-/m1/s1.
What are the key properties of ethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid?
ethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid has a molecular weight of 303.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid is sourced from PubChem (CID 91038376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).