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

C23H21FN4OS3 — CID 3189372

IUPAC2-[(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
SMILESCCc1nc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H21FN4OS3/c1-2-18-26-21(20-15-5-3-4-6-17(15)32-22(20)27-18)30-12-19(29)28-23-25-16(11-31-23)13-7-9-14(24)10-8-13/h7-11H,2-6,12H2,1H3,(H,25,28,29)
InChIKeyTYEBPBXIZGFPMN-UHFFFAOYSA-N
MW484.65 g/mol
LogP6.13
Rot. Bonds6

About 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

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 (PubChem CID 3189372) has the molecular formula C23H21FN4OS3 and a molecular weight of 484.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID3189372
Molecular FormulaC23H21FN4OS3
Molecular Weight484.65 g/mol
Exact Mass484.09
IUPAC Name2-[(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
SMILESCCc1nc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H21FN4OS3/c1-2-18-26-21(20-15-5-3-4-6-17(15)32-22(20)27-18)30-12-19(29)28-23-25-16(11-31-23)13-7-9-14(24)10-8-13/h7-11H,2-6,12H2,1H3,(H,25,28,29)
InChIKeyTYEBPBXIZGFPMN-UHFFFAOYSA-N
XLogP6.13
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1440712
2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone
CID 3150661
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 26012226
2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1435172
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
2-ethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 949556
N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 3197490
2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 112769675
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 26071565
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 24568661
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 8010205
2-[(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5046001

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]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)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]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is TYEBPBXIZGFPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4OS3/c1-2-18-26-21(20-15-5-3-4-6-17(15)32-22(20)27-18)30-12-19(29)28-23-25-16(11-31-23)13-7-9-14(24)10-8-13/h7-11H,2-6,12H2,1H3,(H,25,28,29).
What are the key properties of 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?
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 has a molecular weight of 484.65 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 3189372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).