(7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H27N3OS — CID 42168318

IUPAC(7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCn1cnc2sc3c(c2c1=O)CC[C@H](N1CCCCC1)C3
InChIInChI=1S/C19H27N3OS/c1-2-3-9-22-13-20-18-17(19(22)23)15-8-7-14(12-16(15)24-18)21-10-5-4-6-11-21/h13-14H,2-12H2,1H3/t14-/m0/s1
InChIKeyMGJIWRSMSPPMGN-AWEZNQCLSA-N
MW345.51 g/mol
LogP3.60
Rot. Bonds4

About (7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 42168318) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is (7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID42168318
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name(7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCn1cnc2sc3c(c2c1=O)CC[C@H](N1CCCCC1)C3
InChIInChI=1S/C19H27N3OS/c1-2-3-9-22-13-20-18-17(19(22)23)15-8-7-14(12-16(15)24-18)21-10-5-4-6-11-21/h13-14H,2-12H2,1H3/t14-/m0/s1
InChIKeyMGJIWRSMSPPMGN-AWEZNQCLSA-N
XLogP3.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29087050
(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-(4-methylpiperazin-1-yl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56857820
7-(4-cyclopentylpiperazin-1-yl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118755560
(7S)-7-morpholin-4-yl-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26351551
(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)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42467706
(7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42467704
(7R)-3-butyl-7-(2-methylsulfanylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125155244
(7R)-3-[2-(3-methoxyphenyl)ethyl]-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29258313
3-butyl-7-(2-propan-2-yloxyethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45213483
7-(4-ethylpiperazin-1-yl)-3-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56859474

Frequently Asked Questions

What is the IUPAC name of (7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 42168318) is (7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCCn1cnc2sc3c(c2c1=O)CC[C@H](N1CCCCC1)C3.
What is the InChIKey of (7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MGJIWRSMSPPMGN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-2-3-9-22-13-20-18-17(19(22)23)15-8-7-14(12-16(15)24-18)21-10-5-4-6-11-21/h13-14H,2-12H2,1H3/t14-/m0/s1.
What are the key properties of (7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 345.51 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42168318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).