(7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H24N4O2S3 — CID 40781328

IUPAC(7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc([C@H](C)Sc4nc5sc6c(c5c(=O)[nH]4)CCCC6)[nH]c(=O)c23)C1
InChIInChI=1S/C23H24N4O2S3/c1-10-7-8-13-15(9-10)32-21-17(13)19(28)24-18(25-21)11(2)30-23-26-20(29)16-12-5-3-4-6-14(12)31-22(16)27-23/h10-11H,3-9H2,1-2H3,(H,24,25,28)(H,26,27,29)/t10-,11-/m0/s1
InChIKeyWVCMREANQRFKNP-QWRGUYRKSA-N
MW484.67 g/mol
LogP5.14
Rot. Bonds3

About (7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 40781328) has the molecular formula C23H24N4O2S3 and a molecular weight of 484.67 g/mol. Its IUPAC name is (7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID40781328
Molecular FormulaC23H24N4O2S3
Molecular Weight484.67 g/mol
Exact Mass484.11
IUPAC Name(7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc([C@H](C)Sc4nc5sc6c(c5c(=O)[nH]4)CCCC6)[nH]c(=O)c23)C1
InChIInChI=1S/C23H24N4O2S3/c1-10-7-8-13-15(9-10)32-21-17(13)19(28)24-18(25-21)11(2)30-23-26-20(29)16-12-5-3-4-6-14(12)31-22(16)27-23/h10-11H,3-9H2,1-2H3,(H,24,25,28)(H,26,27,29)/t10-,11-/m0/s1
InChIKeyWVCMREANQRFKNP-QWRGUYRKSA-N
XLogP5.14
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(7R)-7-methyl-2-[(1R)-1-pyrimidin-2-ylsulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7932829
7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 136706570
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
(7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7983427
2-(1-aminoethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025659
(7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7956359
(7S)-7-methyl-2-[(1S)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7587868
2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24630275
(7R)-7-methyl-2-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7766869
2-[1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24630211
(7R)-2-[(1R)-1-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9141964
(7R)-2-[(1S)-1-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9141967

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 40781328) is (7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3nc([C@H](C)Sc4nc5sc6c(c5c(=O)[nH]4)CCCC6)[nH]c(=O)c23)C1.
What is the InChIKey of (7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is WVCMREANQRFKNP-QWRGUYRKSA-N. The full InChI is InChI=1S/C23H24N4O2S3/c1-10-7-8-13-15(9-10)32-21-17(13)19(28)24-18(25-21)11(2)30-23-26-20(29)16-12-5-3-4-6-14(12)31-22(16)27-23/h10-11H,3-9H2,1-2H3,(H,24,25,28)(H,26,27,29)/t10-,11-/m0/s1.
What are the key properties of (7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 484.67 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40781328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).