8-(2,3-dihydroindol-1-ylsulfonyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C18H13N3O3S2 — CID 135840554

IUPAC8-(2,3-dihydroindol-1-ylsulfonyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1sc1ccc(S(=O)(=O)N3CCc4ccccc43)cc12
InChIInChI=1S/C18H13N3O3S2/c22-18-17-16(19-10-20-18)13-9-12(5-6-15(13)25-17)26(23,24)21-8-7-11-3-1-2-4-14(11)21/h1-6,9-10H,7-8H2,(H,19,20,22)
InChIKeyKVAHBYIFPVPOHU-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.89
Rot. Bonds2

About 8-(2,3-dihydroindol-1-ylsulfonyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

8-(2,3-dihydroindol-1-ylsulfonyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135840554) has the molecular formula C18H13N3O3S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 8-(2,3-dihydroindol-1-ylsulfonyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(2,3-dihydroindol-1-ylsulfonyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135840554
Molecular FormulaC18H13N3O3S2
Molecular Weight383.45 g/mol
Exact Mass383.04
IUPAC Name8-(2,3-dihydroindol-1-ylsulfonyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1sc1ccc(S(=O)(=O)N3CCc4ccccc43)cc12
InChIInChI=1S/C18H13N3O3S2/c22-18-17-16(19-10-20-18)13-9-12(5-6-15(13)25-17)26(23,24)21-8-7-11-3-1-2-4-14(11)21/h1-6,9-10H,7-8H2,(H,19,20,22)
InChIKeyKVAHBYIFPVPOHU-UHFFFAOYSA-N
XLogP2.89
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,3-dihydroindol-1-ylsulfonyl)-3-propan-2-yl-1,3-benzothiazol-2-one
CID 100731124
1-(3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 5010201
6-(2,3-dihydroindol-1-ylsulfonyl)-4-oxo-1H-quinoline-3-carboxylate
CID 3519718
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydroindole
CID 4806110
1-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole
CID 6462869
3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-2H-phthalazine-1,4-dione
CID 22432827
1-[(2-chloro-4-pyridinyl)sulfonyl]-2,3-dihydroindole
CID 54895623
2-chloro-8-(2,3-dihydroindol-1-ylsulfonyl)pyrido[1,2-a]quinazolin-6-one
CID 5302229
1-(4-pyridin-4-ylphenyl)sulfonyl-2,3-dihydroindole
CID 110454424
1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-2,3-dihydroindole
CID 43811959
1-(3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 2952438
3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 7062520

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydroindol-1-ylsulfonyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-(2,3-dihydroindol-1-ylsulfonyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135840554) is 8-(2,3-dihydroindol-1-ylsulfonyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-(2,3-dihydroindol-1-ylsulfonyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-(2,3-dihydroindol-1-ylsulfonyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c1sc1ccc(S(=O)(=O)N3CCc4ccccc43)cc12.
What is the InChIKey of 8-(2,3-dihydroindol-1-ylsulfonyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is KVAHBYIFPVPOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S2/c22-18-17-16(19-10-20-18)13-9-12(5-6-15(13)25-17)26(23,24)21-8-7-11-3-1-2-4-14(11)21/h1-6,9-10H,7-8H2,(H,19,20,22).
What are the key properties of 8-(2,3-dihydroindol-1-ylsulfonyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-(2,3-dihydroindol-1-ylsulfonyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 383.45 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydroindol-1-ylsulfonyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135840554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).