(7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H26N2O3S — CID 136821330

IUPAC(7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)ccc1O
InChIInChI=1S/C22H26N2O3S/c1-5-27-16-10-12(6-9-15(16)25)19-23-20(26)18-14-8-7-13(22(2,3)4)11-17(14)28-21(18)24-19/h6,9-10,13,25H,5,7-8,11H2,1-4H3,(H,23,24,26)/t13-/m0/s1
InChIKeyFYVWTVUGMULNCT-ZDUSSCGKSA-N
MW398.53 g/mol
LogP4.91
Rot. Bonds3

About (7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 136821330) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID136821330
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)ccc1O
InChIInChI=1S/C22H26N2O3S/c1-5-27-16-10-12(6-9-15(16)25)19-23-20(26)18-14-8-7-13(22(2,3)4)11-17(14)28-21(18)24-19/h6,9-10,13,25H,5,7-8,11H2,1-4H3,(H,23,24,26)/t13-/m0/s1
InChIKeyFYVWTVUGMULNCT-ZDUSSCGKSA-N
XLogP4.91
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-tert-butyl-2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2916693
7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268679
7-tert-butyl-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268971
(7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 711317
2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid
CID 2927432
4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid
CID 5018360
2-(4-ethylphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268709
5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 126001325
(7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41121257
2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696455
7-tert-butyl-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3228501
5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 1015949

Frequently Asked Questions

What is the IUPAC name of (7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 136821330) is (7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)ccc1O.
What is the InChIKey of (7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is FYVWTVUGMULNCT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-5-27-16-10-12(6-9-15(16)25)19-23-20(26)18-14-8-7-13(22(2,3)4)11-17(14)28-21(18)24-19/h6,9-10,13,25H,5,7-8,11H2,1-4H3,(H,23,24,26)/t13-/m0/s1.
What are the key properties of (7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 398.53 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136821330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).