7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H31N3O2S — CID 45244719

IUPAC7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(CO)CNC1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C24H31N3O2S/c1-24(2,15-28)14-25-18-10-11-19-20(13-18)30-22-21(19)23(29)27(16-26-22)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18,25,28H,6,9-15H2,1-2H3
InChIKeyBYBYZVAVVMFZQD-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.56
Rot. Bonds8

About 7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 45244719) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID45244719
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(CO)CNC1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C24H31N3O2S/c1-24(2,15-28)14-25-18-10-11-19-20(13-18)30-22-21(19)23(29)27(16-26-22)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18,25,28H,6,9-15H2,1-2H3
InChIKeyBYBYZVAVVMFZQD-UHFFFAOYSA-N
XLogP3.56
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
(7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92770281
7-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45246237
(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
2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide
CID 9370177
7-(9H-fluoren-9-ylamino)-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56854710
(7S)-3-[(2-methoxyphenyl)methyl]-7-(2-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28811125
3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45199579
(7S)-7-(cyclopropylmethylamino)-3-[2-(3-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42499025
7-(4-methylpiperazin-1-yl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56857820
(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

Frequently Asked Questions

What is the IUPAC name of 7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(CO)CNC1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1.
What is the InChIKey of 7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BYBYZVAVVMFZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-24(2,15-28)14-25-18-10-11-19-20(13-18)30-22-21(19)23(29)27(16-26-22)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18,25,28H,6,9-15H2,1-2H3.
What are the key properties of 7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 425.60 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 45244719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).