1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone

C22H23N3OS2 — CID 1374006

IUPAC1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)N2c3ccccc3C[C@@H]2C)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C22H23N3OS2/c1-13-11-15-7-3-5-9-17(15)25(13)19(26)12-27-21-20-16-8-4-6-10-18(16)28-22(20)24-14(2)23-21/h3,5,7,9,13H,4,6,8,10-12H2,1-2H3/t13-/m0/s1
InChIKeyJBTIPPLEEBVFSU-ZDUSSCGKSA-N
MW409.58 g/mol
LogP4.95
Rot. Bonds3

About 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone

1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone (PubChem CID 1374006) has the molecular formula C22H23N3OS2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
PubChem CID1374006
Molecular FormulaC22H23N3OS2
Molecular Weight409.58 g/mol
Exact Mass409.13
IUPAC Name1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)N2c3ccccc3C[C@@H]2C)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C22H23N3OS2/c1-13-11-15-7-3-5-9-17(15)25(13)19(26)12-27-21-20-16-8-4-6-10-18(16)28-22(20)24-14(2)23-21/h3,5,7,9,13H,4,6,8,10-12H2,1-2H3/t13-/m0/s1
InChIKeyJBTIPPLEEBVFSU-ZDUSSCGKSA-N
XLogP4.95
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 2385126
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3301294
3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4679680
1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 7887678
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone
CID 2466894
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 2612536
N-benzyl-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2612534
3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8001944
2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone
CID 1429527
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 982912
11-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8004582
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3486879

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone (CID 1374006) is 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)N2c3ccccc3C[C@@H]2C)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone?
The InChIKey is JBTIPPLEEBVFSU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23N3OS2/c1-13-11-15-7-3-5-9-17(15)25(13)19(26)12-27-21-20-16-8-4-6-10-18(16)28-22(20)24-14(2)23-21/h3,5,7,9,13H,4,6,8,10-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone?
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone has a molecular weight of 409.58 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone is sourced from PubChem (CID 1374006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).