ethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate

C25H30N2O4S2 — CID 41248959

IUPACethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@H](C(C)(C)C)C3
InChIInChI=1S/C25H30N2O4S2/c1-6-31-20(28)14-32-24-26-22-21(18-12-7-15(25(2,3)4)13-19(18)33-22)23(29)27(24)16-8-10-17(30-5)11-9-16/h8-11,15H,6-7,12-14H2,1-5H3/t15-/m0/s1
InChIKeyOGQHANAFHPGZDO-HNNXBMFYSA-N
MW486.66 g/mol
LogP5.26
Rot. Bonds6

About ethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate

ethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 41248959) has the molecular formula C25H30N2O4S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is ethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID41248959
Molecular FormulaC25H30N2O4S2
Molecular Weight486.66 g/mol
Exact Mass486.16
IUPAC Nameethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@H](C(C)(C)C)C3
InChIInChI=1S/C25H30N2O4S2/c1-6-31-20(28)14-32-24-26-22-21(18-12-7-15(25(2,3)4)13-19(18)33-22)23(29)27(24)16-8-10-17(30-5)11-9-16/h8-11,15H,6-7,12-14H2,1-5H3/t15-/m0/s1
InChIKeyOGQHANAFHPGZDO-HNNXBMFYSA-N
XLogP5.26
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(7-tert-butyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 3132878
7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849270
7-tert-butyl-2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849259
7-tert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4279451
7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849266
2-[[7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 18849250
ethyl 2-[(7-tert-butyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 2888436
2-ethylsulfanyl-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3765559
butyl 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 3610403
2-(2-hydroxypropylsulfanyl)-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5176578
2-benzylsulfanyl-7-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3132876
(7S)-7-tert-butyl-2-[2-(2-hydroxy-5-methylphenyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25287145

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate (CID 41248959) is ethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@H](C(C)(C)C)C3.
What is the InChIKey of ethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is OGQHANAFHPGZDO-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H30N2O4S2/c1-6-31-20(28)14-32-24-26-22-21(18-12-7-15(25(2,3)4)13-19(18)33-22)23(29)27(24)16-8-10-17(30-5)11-9-16/h8-11,15H,6-7,12-14H2,1-5H3/t15-/m0/s1.
What are the key properties of ethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
ethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 486.66 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 41248959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).