N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide

C19H20N4O4S — CID 2451923

IUPACN-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
SMILESC[C@@H]1CCc2c(sc3ncnc(OCC(=O)NC(=O)NCc4ccco4)c23)C1
InChIInChI=1S/C19H20N4O4S/c1-11-4-5-13-14(7-11)28-18-16(13)17(21-10-22-18)27-9-15(24)23-19(25)20-8-12-3-2-6-26-12/h2-3,6,10-11H,4-5,7-9H2,1H3,(H2,20,23,24,25)/t11-/m1/s1
InChIKeyJEDQRSWDAYOKHL-LLVKDONJSA-N
MW400.46 g/mol
LogP2.81
Rot. Bonds5

About N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide

N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide (PubChem CID 2451923) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
PubChem CID2451923
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
SMILESC[C@@H]1CCc2c(sc3ncnc(OCC(=O)NC(=O)NCc4ccco4)c23)C1
InChIInChI=1S/C19H20N4O4S/c1-11-4-5-13-14(7-11)28-18-16(13)17(21-10-22-18)27-9-15(24)23-19(25)20-8-12-3-2-6-26-12/h2-3,6,10-11H,4-5,7-9H2,1H3,(H2,20,23,24,25)/t11-/m1/s1
InChIKeyJEDQRSWDAYOKHL-LLVKDONJSA-N
XLogP2.81
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 2705719
N-(furan-2-ylmethyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2792330
methyl 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetate
CID 2484097
1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one
CID 2484105
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7831232
N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
CID 7907556
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2484064
1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone
CID 2428317
N'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide
CID 42271284
N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide
CID 3960695
methyl 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzoate
CID 2686554
methyl 3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]benzoate
CID 18206494

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide?
The IUPAC name of N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide (CID 2451923) is N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide.
What is the SMILES notation for N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide?
The canonical SMILES for N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide is C[C@@H]1CCc2c(sc3ncnc(OCC(=O)NC(=O)NCc4ccco4)c23)C1.
What is the InChIKey of N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide?
The InChIKey is JEDQRSWDAYOKHL-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-11-4-5-13-14(7-11)28-18-16(13)17(21-10-22-18)27-9-15(24)23-19(25)20-8-12-3-2-6-26-12/h2-3,6,10-11H,4-5,7-9H2,1H3,(H2,20,23,24,25)/t11-/m1/s1.
What are the key properties of N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide?
N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide has a molecular weight of 400.46 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide is sourced from PubChem (CID 2451923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).