3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one

C21H18N4O2S3 — CID 33346804

IUPAC3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCc1nc(-c2ccc3c(c2)CCN3C(=O)CSc2nc3ccsc3c(=O)n2C)cs1
InChIInChI=1S/C21H18N4O2S3/c1-12-22-16(10-29-12)13-3-4-17-14(9-13)5-7-25(17)18(26)11-30-21-23-15-6-8-28-19(15)20(27)24(21)2/h3-4,6,8-10H,5,7,11H2,1-2H3
InChIKeyNWGOVPBEPAOOCM-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.11
Rot. Bonds4

About 3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one

3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one (PubChem CID 33346804) has the molecular formula C21H18N4O2S3 and a molecular weight of 454.60 g/mol. Its IUPAC name is 3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
PubChem CID33346804
Molecular FormulaC21H18N4O2S3
Molecular Weight454.60 g/mol
Exact Mass454.06
IUPAC Name3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCc1nc(-c2ccc3c(c2)CCN3C(=O)CSc2nc3ccsc3c(=O)n2C)cs1
InChIInChI=1S/C21H18N4O2S3/c1-12-22-16(10-29-12)13-3-4-17-14(9-13)5-7-25(17)18(26)11-30-21-23-15-6-8-28-19(15)20(27)24(21)2/h3-4,6,8-10H,5,7,11H2,1-2H3
InChIKeyNWGOVPBEPAOOCM-UHFFFAOYSA-N
XLogP4.11
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 18280412
2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 46644068
N-[3-[3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46574303
3-cyclopentyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]propan-1-one
CID 18270362
8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione
CID 24526015
N,N-diethyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]piperazine-1-carboxamide
CID 37194992
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 18206501
2-[(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33346683
(2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 33322384
[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 37323273
2-(3-methoxyphenyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 27899486
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33335707

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one (CID 33346804) is 3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one is Cc1nc(-c2ccc3c(c2)CCN3C(=O)CSc2nc3ccsc3c(=O)n2C)cs1.
What is the InChIKey of 3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is NWGOVPBEPAOOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S3/c1-12-22-16(10-29-12)13-3-4-17-14(9-13)5-7-25(17)18(26)11-30-21-23-15-6-8-28-19(15)20(27)24(21)2/h3-4,6,8-10H,5,7,11H2,1-2H3.
What are the key properties of 3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 454.60 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 33346804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).