3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C28H25N3O2S2 — CID 4562317

IUPAC3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1c(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C28H25N3O2S2/c1-2-31-27(33)23-19-13-7-9-15-22(19)34-26(23)30-28(31)35-25(17-10-4-3-5-11-17)24(32)20-16-29-21-14-8-6-12-18(20)21/h3-6,8,10-12,14,16,25,29H,2,7,9,13,15H2,1H3
InChIKeyVEVMWTJHXQYYNA-UHFFFAOYSA-N
MW499.66 g/mol
LogP6.55
Rot. Bonds6

About 3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4562317) has the molecular formula C28H25N3O2S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4562317
Molecular FormulaC28H25N3O2S2
Molecular Weight499.66 g/mol
Exact Mass499.14
IUPAC Name3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1c(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C28H25N3O2S2/c1-2-31-27(33)23-19-13-7-9-15-22(19)34-26(23)30-28(31)35-25(17-10-4-3-5-11-17)24(32)20-16-29-21-14-8-6-12-18(20)21/h3-6,8,10-12,14,16,25,29H,2,7,9,13,15H2,1H3
InChIKeyVEVMWTJHXQYYNA-UHFFFAOYSA-N
XLogP6.55
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5033701
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5030570
10-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 40948743
2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 3443150
2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129010
11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1357432
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 78279307
(2S)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2529941
3-ethyl-2-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7875954
11-ethyl-10-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135609265
2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112785326
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 3633296

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4562317) is 3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCn1c(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VEVMWTJHXQYYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S2/c1-2-31-27(33)23-19-13-7-9-15-22(19)34-26(23)30-28(31)35-25(17-10-4-3-5-11-17)24(32)20-16-29-21-14-8-6-12-18(20)21/h3-6,8,10-12,14,16,25,29H,2,7,9,13,15H2,1H3.
What are the key properties of 3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 499.66 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4562317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).