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

C26H31N3O3S2 — CID 42975122

IUPAC2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3)c1ccccc1
InChIInChI=1S/C26H31N3O3S2/c1-17(2)29(18-9-4-3-5-10-18)22(30)16-33-26-27-24-23(20-12-6-7-13-21(20)34-24)25(31)28(26)15-19-11-8-14-32-19/h3-5,9-10,17,19H,6-8,11-16H2,1-2H3
InChIKeyCUWKAENEHXTAMC-UHFFFAOYSA-N
MW497.69 g/mol
LogP5.05
Rot. Bonds7

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

2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 42975122) has the molecular formula C26H31N3O3S2 and a molecular weight of 497.69 g/mol. Its IUPAC name is 2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID42975122
Molecular FormulaC26H31N3O3S2
Molecular Weight497.69 g/mol
Exact Mass497.18
IUPAC Name2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3)c1ccccc1
InChIInChI=1S/C26H31N3O3S2/c1-17(2)29(18-9-4-3-5-10-18)22(30)16-33-26-27-24-23(20-12-6-7-13-21(20)34-24)25(31)28(26)15-19-11-8-14-32-19/h3-5,9-10,17,19H,6-8,11-16H2,1-2H3
InChIKeyCUWKAENEHXTAMC-UHFFFAOYSA-N
XLogP5.05
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.69
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[[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
propan-2-yl 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]acetate
CID 7836851
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
3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40628916
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-[[(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-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 42975121
2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40973323
2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 124838149
3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 137012387
3-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25344240

Frequently Asked Questions

What is the IUPAC name of 2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide (CID 42975122) is 2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide is CC(C)N(C(=O)CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3)c1ccccc1.
What is the InChIKey of 2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is CUWKAENEHXTAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S2/c1-17(2)29(18-9-4-3-5-10-18)22(30)16-33-26-27-24-23(20-12-6-7-13-21(20)34-24)25(31)28(26)15-19-11-8-14-32-19/h3-5,9-10,17,19H,6-8,11-16H2,1-2H3.
What are the key properties of 2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 497.69 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 42975122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).