N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide

C18H20N4O3S3 — CID 2086174

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESC[C@@H]1CCc2c(sc3ncnc(SCC(=O)NCCN4C(=O)CSC4=O)c23)C1
InChIInChI=1S/C18H20N4O3S3/c1-10-2-3-11-12(6-10)28-17-15(11)16(20-9-21-17)26-7-13(23)19-4-5-22-14(24)8-27-18(22)25/h9-10H,2-8H2,1H3,(H,19,23)/t10-/m1/s1
InChIKeyCLEURBGBQHAFHU-SNVBAGLBSA-N
MW436.58 g/mol
LogP2.72
Rot. Bonds6

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 2086174) has the molecular formula C18H20N4O3S3 and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID2086174
Molecular FormulaC18H20N4O3S3
Molecular Weight436.58 g/mol
Exact Mass436.07
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESC[C@@H]1CCc2c(sc3ncnc(SCC(=O)NCCN4C(=O)CSC4=O)c23)C1
InChIInChI=1S/C18H20N4O3S3/c1-10-2-3-11-12(6-10)28-17-15(11)16(20-9-21-17)26-7-13(23)19-4-5-22-14(24)8-27-18(22)25/h9-10H,2-8H2,1H3,(H,19,23)/t10-/m1/s1
InChIKeyCLEURBGBQHAFHU-SNVBAGLBSA-N
XLogP2.72
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-benzyl-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 2295750
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44644526
N-(furan-2-ylmethyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2792330
N-(3,5-dichlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44636650
N-(4-acetylphenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1133352
N-(2,6-diethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44636119
N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 6551226
(4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7747557
cyclopentyl 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 44639454
N-(4-methylphenyl)sulfonyl-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44641705
1-(4-chlorophenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 1189825

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (CID 2086174) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is C[C@@H]1CCc2c(sc3ncnc(SCC(=O)NCCN4C(=O)CSC4=O)c23)C1.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is CLEURBGBQHAFHU-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H20N4O3S3/c1-10-2-3-11-12(6-10)28-17-15(11)16(20-9-21-17)26-7-13(23)19-4-5-22-14(24)8-27-18(22)25/h9-10H,2-8H2,1H3,(H,19,23)/t10-/m1/s1.
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 436.58 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 2086174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).