2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one

C22H21N3O3S2 — CID 25415891

IUPAC2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccsc2c1=O
InChIInChI=1S/C22H21N3O3S2/c1-4-9-25-21(28)20-17(8-11-29-20)23-22(25)30-13(2)19(27)16-5-6-18-15(12-16)7-10-24(18)14(3)26/h4-6,8,11-13H,1,7,9-10H2,2-3H3/t13-/m0/s1
InChIKeyCLCWDECKEBPXHS-ZDUSSCGKSA-N
MW439.56 g/mol
LogP3.92
Rot. Bonds6

About 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one

2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (PubChem CID 25415891) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
PubChem CID25415891
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Name2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccsc2c1=O
InChIInChI=1S/C22H21N3O3S2/c1-4-9-25-21(28)20-17(8-11-29-20)23-22(25)30-13(2)19(27)16-5-6-18-15(12-16)7-10-24(18)14(3)26/h4-6,8,11-13H,1,7,9-10H2,2-3H3/t13-/m0/s1
InChIKeyCLCWDECKEBPXHS-ZDUSSCGKSA-N
XLogP3.92
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 25409896
(2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 40880465
2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-6-chloro-3-(2-methylpropyl)quinazolin-4-one
CID 24527546
(2R)-N-cyclopentyl-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 41176732
2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 27351037
(2R)-N-(ethylcarbamoyl)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 40880461
2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 24559002
(2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 40879916
2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 46644254
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 51113371
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 17454497

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (CID 25415891) is 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccsc2c1=O.
What is the InChIKey of 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is CLCWDECKEBPXHS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-4-9-25-21(28)20-17(8-11-29-20)23-22(25)30-13(2)19(27)16-5-6-18-15(12-16)7-10-24(18)14(3)26/h4-6,8,11-13H,1,7,9-10H2,2-3H3/t13-/m0/s1.
What are the key properties of 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 439.56 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 25415891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).