2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C27H23N3O2S2 — CID 3935680

IUPAC2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C27H23N3O2S2/c1-4-14-30-26(32)22-16(2)17(3)33-25(22)29-27(30)34-24(18-10-6-5-7-11-18)23(31)20-15-28-21-13-9-8-12-19(20)21/h4-13,15,24,28H,1,14H2,2-3H3
InChIKeyCATVEUIDKRCDMK-UHFFFAOYSA-N
MW485.63 g/mol
LogP6.46
Rot. Bonds7

About 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 3935680) has the molecular formula C27H23N3O2S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID3935680
Molecular FormulaC27H23N3O2S2
Molecular Weight485.63 g/mol
Exact Mass485.12
IUPAC Name2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C27H23N3O2S2/c1-4-14-30-26(32)22-16(2)17(3)33-25(22)29-27(30)34-24(18-10-6-5-7-11-18)23(31)20-15-28-21-13-9-8-12-19(20)21/h4-13,15,24,28H,1,14H2,2-3H3
InChIKeyCATVEUIDKRCDMK-UHFFFAOYSA-N
XLogP6.46
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 507810
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-thienyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507811
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-thienyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507830
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-N-(4,5-dihydrothiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide
CID 507857
13-(4-Methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one
CID 16659645
1-(2-methyl-1H-indol-3-yl)-2-(pyridin-2-ylsulfanyl)ethanone
CID 753522
N'-[(5-ethyl-2-thienyl)methylene]-1H-indole-3-carbohydrazide
CID 5342196
N,N-dimethyl-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxamide
CID 9999825
3-((R)-2-Pyridin-3-yl-thiazolidine-4-carbonyl)-indole-1-carboxylic acid tert-butyl ester
CID 10476623
1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 45486592
1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 45486615
[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 60148496

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 3935680) is 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is CATVEUIDKRCDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S2/c1-4-14-30-26(32)22-16(2)17(3)33-25(22)29-27(30)34-24(18-10-6-5-7-11-18)23(31)20-15-28-21-13-9-8-12-19(20)21/h4-13,15,24,28H,1,14H2,2-3H3.
What are the key properties of 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 485.63 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3935680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).