3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

C21H21N3O4S2 — CID 170793071

IUPAC3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCS(=O)(=O)CCn1ccc2cc(-n3c(=O)[nH]c4sc5c(c4c3=O)CCCC5)ccc21
InChIInChI=1S/C21H21N3O4S2/c1-30(27,28)11-10-23-9-8-13-12-14(6-7-16(13)23)24-20(25)18-15-4-2-3-5-17(15)29-19(18)22-21(24)26/h6-9,12H,2-5,10-11H2,1H3,(H,22,26)
InChIKeyCOOGQEYUFOAUFH-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.62
Rot. Bonds4

About 3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 170793071) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID170793071
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Name3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCS(=O)(=O)CCn1ccc2cc(-n3c(=O)[nH]c4sc5c(c4c3=O)CCCC5)ccc21
InChIInChI=1S/C21H21N3O4S2/c1-30(27,28)11-10-23-9-8-13-12-14(6-7-16(13)23)24-20(25)18-15-4-2-3-5-17(15)29-19(18)22-21(24)26/h6-9,12H,2-5,10-11H2,1H3,(H,22,26)
InChIKeyCOOGQEYUFOAUFH-UHFFFAOYSA-N
XLogP2.62
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 170793071) is 3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is CS(=O)(=O)CCn1ccc2cc(-n3c(=O)[nH]c4sc5c(c4c3=O)CCCC5)ccc21.
What is the InChIKey of 3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is COOGQEYUFOAUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-30(27,28)11-10-23-9-8-13-12-14(6-7-16(13)23)24-20(25)18-15-4-2-3-5-17(15)29-19(18)22-21(24)26/h6-9,12H,2-5,10-11H2,1H3,(H,22,26).
What are the key properties of 3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 443.55 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170793071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).