1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone

C38H44N8O4S2 — CID 118362214

IUPAC1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone
SMILESC[C@@H]1Cc2ccccc2N1C(=O)Cc1nc(=S)cc(N2CCOCC2)[nH]1.C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(=S)cc(N2CCOCC2)[nH]1
InChIInChI=1S/2C19H22N4O2S/c2*1-13-10-14-4-2-3-5-15(14)23(13)19(24)11-16-20-17(12-18(26)21-16)22-6-8-25-9-7-22/h2*2-5,12-13H,6-11H2,1H3,(H,20,21,26)/t2*13-/m10/s1
InChIKeyUKPHLJLQPRYBGI-JACLSRQLSA-N
MW740.96 g/mol
LogP4.99
Rot. Bonds6

About 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone

1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone (PubChem CID 118362214) has the molecular formula C38H44N8O4S2 and a molecular weight of 740.96 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone
PubChem CID118362214
Molecular FormulaC38H44N8O4S2
Molecular Weight740.96 g/mol
Exact Mass740.29
IUPAC Name1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone
SMILESC[C@@H]1Cc2ccccc2N1C(=O)Cc1nc(=S)cc(N2CCOCC2)[nH]1.C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(=S)cc(N2CCOCC2)[nH]1
InChIInChI=1S/2C19H22N4O2S/c2*1-13-10-14-4-2-3-5-15(14)23(13)19(24)11-16-20-17(12-18(26)21-16)22-6-8-25-9-7-22/h2*2-5,12-13H,6-11H2,1H3,(H,20,21,26)/t2*13-/m10/s1
InChIKeyUKPHLJLQPRYBGI-JACLSRQLSA-N
XLogP4.99
TPSA122.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.96
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone with MolForge

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Related Compounds

1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone
CID 71534433
3-(2-methyl-2,3-dihydroindol-1-yl)-N-(2-morpholin-4-ylphenyl)-3-oxopropanamide
CID 108956535
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
CID 41325271
2-(5-chloro-2-morpholin-4-ylanilino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7778266
2-morpholin-4-yl-4-[2-oxo-2-[2-(trideuteriomethyl)-2,3-dihydroindol-1-yl]ethyl]-1,3-thiazole-5-carboxylic acid
CID 57411717
2-morpholin-4-yl-4-[2-oxo-2-[(2R)-2-(trideuteriomethyl)-2,3-dihydroindol-1-yl]ethyl]-1,3-thiazole-5-carboxamide
CID 57410173
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone
CID 110427435
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9331117
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 29452795
2-(4-hydroxyphenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 78838862
methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592833
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 110651148

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone?
The IUPAC name of 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone (CID 118362214) is 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone.
What is the SMILES notation for 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone?
The canonical SMILES for 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone is C[C@@H]1Cc2ccccc2N1C(=O)Cc1nc(=S)cc(N2CCOCC2)[nH]1.C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(=S)cc(N2CCOCC2)[nH]1.
What is the InChIKey of 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone?
The InChIKey is UKPHLJLQPRYBGI-JACLSRQLSA-N. The full InChI is InChI=1S/2C19H22N4O2S/c2*1-13-10-14-4-2-3-5-15(14)23(13)19(24)11-16-20-17(12-18(26)21-16)22-6-8-25-9-7-22/h2*2-5,12-13H,6-11H2,1H3,(H,20,21,26)/t2*13-/m10/s1.
What are the key properties of 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone?
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone has a molecular weight of 740.96 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone;1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)ethanone is sourced from PubChem (CID 118362214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).