2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide

C23H26ClN3O2S2 — CID 4647053

IUPAC2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3
InChIInChI=1S/C23H26ClN3O2S2/c1-3-15(4-2)25-19(28)13-30-23-26-21-20(17-7-5-6-8-18(17)31-21)22(29)27(23)16-11-9-14(24)10-12-16/h9-12,15H,3-8,13H2,1-2H3,(H,25,28)
InChIKeyJTBHNXQTEKYQQQ-UHFFFAOYSA-N
MW476.07 g/mol
LogP5.38
Rot. Bonds7

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

2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide (PubChem CID 4647053) has the molecular formula C23H26ClN3O2S2 and a molecular weight of 476.07 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide
PubChem CID4647053
Molecular FormulaC23H26ClN3O2S2
Molecular Weight476.07 g/mol
Exact Mass475.12
IUPAC Name2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3
InChIInChI=1S/C23H26ClN3O2S2/c1-3-15(4-2)25-19(28)13-30-23-26-21-20(17-7-5-6-8-18(17)31-21)22(29)27(23)16-11-9-14(24)10-12-16/h9-12,15H,3-8,13H2,1-2H3,(H,25,28)
InChIKeyJTBHNXQTEKYQQQ-UHFFFAOYSA-N
XLogP5.38
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.07
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 4813831
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 5001015
N-butan-2-yl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3973406
methyl 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetate
CID 1051749
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 5157972
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3731831
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-phenylacetamide
CID 1215019
N-(3-methylbutan-2-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4811723
propan-2-yl 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetate
CID 1051774
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3867214
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 4571002
4-[[2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3512341

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide (CID 4647053) is 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide?
The InChIKey is JTBHNXQTEKYQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S2/c1-3-15(4-2)25-19(28)13-30-23-26-21-20(17-7-5-6-8-18(17)31-21)22(29)27(23)16-11-9-14(24)10-12-16/h9-12,15H,3-8,13H2,1-2H3,(H,25,28).
What are the key properties of 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide?
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide has a molecular weight of 476.07 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide is sourced from PubChem (CID 4647053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).