N-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C22H25N3O4S2 — CID 112782999

IUPACN-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3)NCc1ccco1
InChIInChI=1S/C22H25N3O4S2/c26-18(23-11-14-5-3-9-28-14)13-30-22-24-20-19(16-7-1-2-8-17(16)31-20)21(27)25(22)12-15-6-4-10-29-15/h3,5,9,15H,1-2,4,6-8,10-13H2,(H,23,26)
InChIKeyRCLDTXFOKFFTAZ-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.52
Rot. Bonds7

About N-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 112782999) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID112782999
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC NameN-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3)NCc1ccco1
InChIInChI=1S/C22H25N3O4S2/c26-18(23-11-14-5-3-9-28-14)13-30-22-24-20-19(16-7-1-2-8-17(16)31-20)21(27)25(22)12-15-6-4-10-29-15/h3,5,9,15H,1-2,4,6-8,10-13H2,(H,23,26)
InChIKeyRCLDTXFOKFFTAZ-UHFFFAOYSA-N
XLogP3.52
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40972916
2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2099278
N'-[2-[[12-oxo-11-[[(2R)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]furan-2-carbohydrazide
CID 41293466
N-(furan-2-ylmethyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2706214
N-(furan-2-ylmethyl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2886838
N-(4-chlorophenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 112783015
N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 112783001
2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7557743
3-(furan-2-ylmethyl)-2-(oxan-2-ylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3392108
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823877
2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 37284627
2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3786838

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 112782999) is N-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is RCLDTXFOKFFTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c26-18(23-11-14-5-3-9-28-14)13-30-22-24-20-19(16-7-1-2-8-17(16)31-20)21(27)25(22)12-15-6-4-10-29-15/h3,5,9,15H,1-2,4,6-8,10-13H2,(H,23,26).
What are the key properties of N-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 459.59 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 112782999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).