methyl 2-methyl-5-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate

C19H20N2O4S2 — CID 8783882

IUPACmethyl 2-methyl-5-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CSc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)oc1C
InChIInChI=1S/C19H20N2O4S2/c1-9-4-5-12-14(6-9)27-17-15(12)16(22)20-19(21-17)26-8-11-7-13(10(2)25-11)18(23)24-3/h7,9H,4-6,8H2,1-3H3,(H,20,21,22)/t9-/m0/s1
InChIKeyFMKBDURBSXEPOC-VIFPVBQESA-N
MW404.51 g/mol
LogP4.09
Rot. Bonds4

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

methyl 2-methyl-5-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate (PubChem CID 8783882) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 2-methyl-5-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate
PubChem CID8783882
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Namemethyl 2-methyl-5-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CSc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)oc1C
InChIInChI=1S/C19H20N2O4S2/c1-9-4-5-12-14(6-9)27-17-15(12)16(22)20-19(21-17)26-8-11-7-13(10(2)25-11)18(23)24-3/h7,9H,4-6,8H2,1-3H3,(H,20,21,22)/t9-/m0/s1
InChIKeyFMKBDURBSXEPOC-VIFPVBQESA-N
XLogP4.09
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 8783821
(7R)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8784026
methyl 4-[[2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 40883609
N-ethyl-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 17399638
(7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40861654
N-(4-methoxyphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3153411
N,N-dimethyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8783893
ethyl 2-[[2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 44640974
N-[(4-methoxyphenyl)methyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1460206
N-(2-methoxyphenyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1460197
N-cyclopentyl-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1460126
7-methyl-2-[3-(4-methylphenoxy)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 44639685

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate (CID 8783882) is methyl 2-methyl-5-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate is COC(=O)c1cc(CSc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate?
The InChIKey is FMKBDURBSXEPOC-VIFPVBQESA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-9-4-5-12-14(6-9)27-17-15(12)16(22)20-19(21-17)26-8-11-7-13(10(2)25-11)18(23)24-3/h7,9H,4-6,8H2,1-3H3,(H,20,21,22)/t9-/m0/s1.
What are the key properties of methyl 2-methyl-5-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate?
methyl 2-methyl-5-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 8783882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).