(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

C29H30N2O3S2 — CID 25287145

IUPAC(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
SMILESCc1ccc(O)c(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C(C)(C)C)C4)c1
InChIInChI=1S/C29H30N2O3S2/c1-17-10-13-22(32)21(14-17)23(33)16-35-28-30-26-25(27(34)31(28)19-8-6-5-7-9-19)20-12-11-18(29(2,3)4)15-24(20)36-26/h5-10,13-14,18,32H,11-12,15-16H2,1-4H3/t18-/m0/s1
InChIKeyFMUGIHYGGUMBCI-SFHVURJKSA-N
MW518.70 g/mol
LogP6.59
Rot. Bonds5

About (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

(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 (PubChem CID 25287145) has the molecular formula C29H30N2O3S2 and a molecular weight of 518.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25287145
Molecular FormulaC29H30N2O3S2
Molecular Weight518.70 g/mol
Exact Mass518.17
IUPAC Name(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
SMILESCc1ccc(O)c(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C(C)(C)C)C4)c1
InChIInChI=1S/C29H30N2O3S2/c1-17-10-13-22(32)21(14-17)23(33)16-35-28-30-26-25(27(34)31(28)19-8-6-5-7-9-19)20-12-11-18(29(2,3)4)15-24(20)36-26/h5-10,13-14,18,32H,11-12,15-16H2,1-4H3/t18-/m0/s1
InChIKeyFMUGIHYGGUMBCI-SFHVURJKSA-N
XLogP6.59
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 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
2-benzylsulfanyl-7-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3132876
7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4637795
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-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4665701
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
2-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 7367509
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
N-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3617764
7-tert-butyl-3-(2-methylphenyl)-2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3824314
N-cyclopropyl-2-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2102641
N-ethyl-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4517932

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(O)c(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C(C)(C)C)C4)c1.
What is the InChIKey of (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?
The InChIKey is FMUGIHYGGUMBCI-SFHVURJKSA-N. The full InChI is InChI=1S/C29H30N2O3S2/c1-17-10-13-22(32)21(14-17)23(33)16-35-28-30-26-25(27(34)31(28)19-8-6-5-7-9-19)20-12-11-18(29(2,3)4)15-24(20)36-26/h5-10,13-14,18,32H,11-12,15-16H2,1-4H3/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.70 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25287145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).