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

C20H20N2OS2 — CID 3150661

IUPAC2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone
SMILESCCc1nc(SCC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C20H20N2OS2/c1-2-17-21-19(24-12-15(23)13-8-4-3-5-9-13)18-14-10-6-7-11-16(14)25-20(18)22-17/h3-5,8-9H,2,6-7,10-12H2,1H3
InChIKeyPFVBFYRHUHTKOR-UHFFFAOYSA-N
MW368.53 g/mol
LogP5.11
Rot. Bonds5

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

2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone (PubChem CID 3150661) has the molecular formula C20H20N2OS2 and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone
PubChem CID3150661
Molecular FormulaC20H20N2OS2
Molecular Weight368.53 g/mol
Exact Mass368.10
IUPAC Name2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone
SMILESCCc1nc(SCC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C20H20N2OS2/c1-2-17-21-19(24-12-15(23)13-8-4-3-5-9-13)18-14-10-6-7-11-16(14)25-20(18)22-17/h3-5,8-9H,2,6-7,10-12H2,1H3
InChIKeyPFVBFYRHUHTKOR-UHFFFAOYSA-N
XLogP5.11
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone with MolForge

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Related Compounds

1-(4-methoxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 3166935
2-ethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 949556
2-[(7-ethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenylethanone
CID 1079802
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 2133018
11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1357432
N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 3197490
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 3206596
1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 3150660
1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 1374007
1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 3197495
2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 3189372
2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone
CID 1429527

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone (CID 3150661) is 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone is CCc1nc(SCC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone?
The InChIKey is PFVBFYRHUHTKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS2/c1-2-17-21-19(24-12-15(23)13-8-4-3-5-9-13)18-14-10-6-7-11-16(14)25-20(18)22-17/h3-5,8-9H,2,6-7,10-12H2,1H3.
What are the key properties of 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone?
2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone has a molecular weight of 368.53 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 3150661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).