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

C19H17N3O2S — CID 170792991

IUPAC3-(1-methylindol-5-yl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCn1ccc2cc(-n3c(=O)[nH]c4sc5c(c4c3=O)CCCC5)ccc21
InChIInChI=1S/C19H17N3O2S/c1-21-9-8-11-10-12(6-7-14(11)21)22-18(23)16-13-4-2-3-5-15(13)25-17(16)20-19(22)24/h6-10H,2-5H2,1H3,(H,20,24)
InChIKeyRQAISOQWDQPOBX-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.11
Rot. Bonds1

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

3-(1-methylindol-5-yl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 170792991) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-(1-methylindol-5-yl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(1-methylindol-5-yl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID170792991
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name3-(1-methylindol-5-yl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCn1ccc2cc(-n3c(=O)[nH]c4sc5c(c4c3=O)CCCC5)ccc21
InChIInChI=1S/C19H17N3O2S/c1-21-9-8-11-10-12(6-7-14(11)21)22-18(23)16-13-4-2-3-5-15(13)25-17(16)20-19(22)24/h6-10H,2-5H2,1H3,(H,20,24)
InChIKeyRQAISOQWDQPOBX-UHFFFAOYSA-N
XLogP3.11
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-5-yl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(1-methylindol-5-yl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 170792991) is 3-(1-methylindol-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-methylindol-5-yl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(1-methylindol-5-yl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is Cn1ccc2cc(-n3c(=O)[nH]c4sc5c(c4c3=O)CCCC5)ccc21.
What is the InChIKey of 3-(1-methylindol-5-yl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is RQAISOQWDQPOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-21-9-8-11-10-12(6-7-14(11)21)22-18(23)16-13-4-2-3-5-15(13)25-17(16)20-19(22)24/h6-10H,2-5H2,1H3,(H,20,24).
What are the key properties of 3-(1-methylindol-5-yl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
3-(1-methylindol-5-yl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 351.43 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-5-yl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170792991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).