2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide

C21H23N3O3S2 — CID 16536184

IUPAC2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESCCOc1ccc(-n2c(SC(C)C(N)=O)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C21H23N3O3S2/c1-3-27-14-10-8-13(9-11-14)24-20(26)17-15-6-4-5-7-16(15)29-19(17)23-21(24)28-12(2)18(22)25/h8-12H,3-7H2,1-2H3,(H2,22,25)
InChIKeyLQYDCNXRLKJOGK-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.69
Rot. Bonds6

About 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide

2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 16536184) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID16536184
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESCCOc1ccc(-n2c(SC(C)C(N)=O)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C21H23N3O3S2/c1-3-27-14-10-8-13(9-11-14)24-20(26)17-15-6-4-5-7-16(15)29-19(17)23-21(24)28-12(2)18(22)25/h8-12H,3-7H2,1-2H3,(H2,22,25)
InChIKeyLQYDCNXRLKJOGK-UHFFFAOYSA-N
XLogP3.69
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]propanamide
CID 2545326
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 989858
(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7459596
N-(4-butan-2-ylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3745207
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 78279307
(2S)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2529941
11-(4-ethoxyphenyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 5158533
(2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 2639804
methyl (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanoate
CID 8663143
(2S)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2552460
N-(2-cyano-3-methylbutan-2-yl)-2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 4817733
N-(ethylcarbamoyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 4520100

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (CID 16536184) is 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is CCOc1ccc(-n2c(SC(C)C(N)=O)nc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is LQYDCNXRLKJOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-3-27-14-10-8-13(9-11-14)24-20(26)17-15-6-4-5-7-16(15)29-19(17)23-21(24)28-12(2)18(22)25/h8-12H,3-7H2,1-2H3,(H2,22,25).
What are the key properties of 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 429.57 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 16536184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).