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

C21H23N3OS2 — CID 3881324

IUPACN-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCCc1cccc(NC(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C21H23N3OS2/c1-3-14-7-6-8-15(11-14)24-18(25)12-26-20-19-16-9-4-5-10-17(16)27-21(19)23-13(2)22-20/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,24,25)
InChIKeyFRSKPRQFQYSFJR-UHFFFAOYSA-N
MW397.57 g/mol
LogP5.17
Rot. Bonds5

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

N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 3881324) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID3881324
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC NameN-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCCc1cccc(NC(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C21H23N3OS2/c1-3-14-7-6-8-15(11-14)24-18(25)12-26-20-19-16-9-4-5-10-17(16)27-21(19)23-13(2)22-20/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,24,25)
InChIKeyFRSKPRQFQYSFJR-UHFFFAOYSA-N
XLogP5.17
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7887774
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7906051
N-[2,6-di(propan-2-yl)phenyl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 4037440
N-(2,4-dimethylphenyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 2383561
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2383521
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 7888226
N-(3-chloro-2-methylphenyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 7888165
N-(2-chlorophenyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 2383602
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 982912
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2612494
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3486879
N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3516286

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 3881324) is N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is CCc1cccc(NC(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)c1.
What is the InChIKey of N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is FRSKPRQFQYSFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-3-14-7-6-8-15(11-14)24-18(25)12-26-20-19-16-9-4-5-10-17(16)27-21(19)23-13(2)22-20/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,24,25).
What are the key properties of N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 397.57 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 3881324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).