N-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide

C26H33N5O5S2 — CID 56725165

IUPACN-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCCOc1nc2sc3c(c2c(=O)n1CCN1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1)CCCC3
InChIInChI=1S/C26H33N5O5S2/c1-3-36-26-28-24-23(21-6-4-5-7-22(21)37-24)25(33)31(26)17-14-29-12-15-30(16-13-29)38(34,35)20-10-8-19(9-11-20)27-18(2)32/h8-11H,3-7,12-17H2,1-2H3,(H,27,32)
InChIKeyRRKUOLQEXHDDFW-UHFFFAOYSA-N
MW559.71 g/mol
LogP2.70
Rot. Bonds8

About N-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 56725165) has the molecular formula C26H33N5O5S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID56725165
Molecular FormulaC26H33N5O5S2
Molecular Weight559.71 g/mol
Exact Mass559.19
IUPAC NameN-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCCOc1nc2sc3c(c2c(=O)n1CCN1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1)CCCC3
InChIInChI=1S/C26H33N5O5S2/c1-3-36-26-28-24-23(21-6-4-5-7-22(21)37-24)25(33)31(26)17-14-29-12-15-30(16-13-29)38(34,35)20-10-8-19(9-11-20)27-18(2)32/h8-11H,3-7,12-17H2,1-2H3,(H,27,32)
InChIKeyRRKUOLQEXHDDFW-UHFFFAOYSA-N
XLogP2.70
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide with MolForge

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Related Compounds

4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide
CID 35757913
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-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3905949
N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 98289773
N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 42800041
N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 3170025
N-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 983915
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2655666
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2419690
(2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide
CID 980058
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
N-(4-piperidin-1-ylsulfonylphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
CID 3186536

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide (CID 56725165) is N-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide is CCOc1nc2sc3c(c2c(=O)n1CCN1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1)CCCC3.
What is the InChIKey of N-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is RRKUOLQEXHDDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5S2/c1-3-36-26-28-24-23(21-6-4-5-7-22(21)37-24)25(33)31(26)17-14-29-12-15-30(16-13-29)38(34,35)20-10-8-19(9-11-20)27-18(2)32/h8-11H,3-7,12-17H2,1-2H3,(H,27,32).
What are the key properties of N-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 559.71 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 56725165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).