(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one

C28H35NO6S — CID 160610063

IUPAC(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one
SMILESCCOc1cc(C(=O)N2CCS(=O)(=O)CC2)ccc1C(=O)CC[C@@H](O)CCC1Cc2ccccc2C1
InChIInChI=1S/C28H35NO6S/c1-2-35-27-19-23(28(32)29-13-15-36(33,34)16-14-29)8-11-25(27)26(31)12-10-24(30)9-7-20-17-21-5-3-4-6-22(21)18-20/h3-6,8,11,19-20,24,30H,2,7,9-10,12-18H2,1H3/t24-/m0/s1
InChIKeyRFJYLHYMNHBARU-DEOSSOPVSA-N
MW513.66 g/mol
LogP3.47
Rot. Bonds10

About (4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one

(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one (PubChem CID 160610063) has the molecular formula C28H35NO6S and a molecular weight of 513.66 g/mol. Its IUPAC name is (4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one.

Molecular Properties

Compound Name(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one
PubChem CID160610063
Molecular FormulaC28H35NO6S
Molecular Weight513.66 g/mol
Exact Mass513.22
IUPAC Name(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one
SMILESCCOc1cc(C(=O)N2CCS(=O)(=O)CC2)ccc1C(=O)CC[C@@H](O)CCC1Cc2ccccc2C1
InChIInChI=1S/C28H35NO6S/c1-2-35-27-19-23(28(32)29-13-15-36(33,34)16-14-29)8-11-25(27)26(31)12-10-24(30)9-7-20-17-21-5-3-4-6-22(21)18-20/h3-6,8,11,19-20,24,30H,2,7,9-10,12-18H2,1H3/t24-/m0/s1
InChIKeyRFJYLHYMNHBARU-DEOSSOPVSA-N
XLogP3.47
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide
CID 118929277
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(morpholine-4-carbonyl)benzamide
CID 118929074
(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxypentan-1-one;4-[(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-4-hydroxypentanoyl]-3-ethoxybenzoic acid;(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxyhexan-1-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methane;3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride
CID 157074278
(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one
CID 159255305
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 118918169
(4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one
CID 159421018
CID 162071995
CID 162071995
(3,4-diethoxyphenyl)-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylmethanone
CID 90565605
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79673450
2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
CID 175868740
2,3-dihydro-1H-inden-2-yl N-[(2R)-3-[[2-ethoxy-4-(7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzoyl]amino]-2-hydroxypropyl]carbamate
CID 145365316
2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 130429482

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one?
The IUPAC name of (4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one (CID 160610063) is (4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one.
What is the SMILES notation for (4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one?
The canonical SMILES for (4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one is CCOc1cc(C(=O)N2CCS(=O)(=O)CC2)ccc1C(=O)CC[C@@H](O)CCC1Cc2ccccc2C1.
What is the InChIKey of (4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one?
The InChIKey is RFJYLHYMNHBARU-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35NO6S/c1-2-35-27-19-23(28(32)29-13-15-36(33,34)16-14-29)8-11-25(27)26(31)12-10-24(30)9-7-20-17-21-5-3-4-6-22(21)18-20/h3-6,8,11,19-20,24,30H,2,7,9-10,12-18H2,1H3/t24-/m0/s1.
What are the key properties of (4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one?
(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one has a molecular weight of 513.66 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one is sourced from PubChem (CID 160610063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).