7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C26H25N3O2S — CID 56854710

IUPAC7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1CCCO)CC(NC1c2ccccc2-c2ccccc21)CC3
InChIInChI=1S/C26H25N3O2S/c30-13-5-12-29-15-27-25-23(26(29)31)21-11-10-16(14-22(21)32-25)28-24-19-8-3-1-6-17(19)18-7-2-4-9-20(18)24/h1-4,6-9,15-16,24,28,30H,5,10-14H2
InChIKeyOQIIWGOEPZAWCU-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.06
Rot. Bonds5

About 7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 56854710) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID56854710
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1CCCO)CC(NC1c2ccccc2-c2ccccc21)CC3
InChIInChI=1S/C26H25N3O2S/c30-13-5-12-29-15-27-25-23(26(29)31)21-11-10-16(14-22(21)32-25)28-24-19-8-3-1-6-17(19)18-7-2-4-9-20(18)24/h1-4,6-9,15-16,24,28,30H,5,10-14H2
InChIKeyOQIIWGOEPZAWCU-UHFFFAOYSA-N
XLogP4.06
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

11-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 19245035
7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45244719
4-(3-hydroxypropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 110892009
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
(7R)-7-(cyclopentylamino)-3-[2-(3-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42472347
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
7-(cyclopropylamino)-3-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313617
7-(cyclooctylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45193016
(7R)-3-butyl-7-(2-methylsulfanylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125155244
(7S)-7-morpholin-4-yl-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26351551
3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567
(7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 734634

Frequently Asked Questions

What is the IUPAC name of 7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 56854710) is 7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1CCCO)CC(NC1c2ccccc2-c2ccccc21)CC3.
What is the InChIKey of 7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is OQIIWGOEPZAWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c30-13-5-12-29-15-27-25-23(26(29)31)21-11-10-16(14-22(21)32-25)28-24-19-8-3-1-6-17(19)18-7-2-4-9-20(18)24/h1-4,6-9,15-16,24,28,30H,5,10-14H2.
What are the key properties of 7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 443.57 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 56854710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).