6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

C20H20N4O3S2 — CID 90014810

IUPAC6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCOCC1(OC)CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C20H20N4O3S2/c1-26-9-20(27-2)6-5-12-15(8-20)28-18-16(12)17(21-10-22-18)23-11-3-4-13-14(7-11)29-19(25)24-13/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyVGXDZFUDFORHAN-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.86
Rot. Bonds5

About 6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 90014810) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
PubChem CID90014810
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCOCC1(OC)CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C20H20N4O3S2/c1-26-9-20(27-2)6-5-12-15(8-20)28-18-16(12)17(21-10-22-18)23-11-3-4-13-14(7-11)29-19(25)24-13/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyVGXDZFUDFORHAN-UHFFFAOYSA-N
XLogP3.86
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (CID 90014810) is 6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is COCC1(OC)CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1.
What is the InChIKey of 6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The InChIKey is VGXDZFUDFORHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-26-9-20(27-2)6-5-12-15(8-20)28-18-16(12)17(21-10-22-18)23-11-3-4-13-14(7-11)29-19(25)24-13/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one has a molecular weight of 428.54 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 90014810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).