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

C21H22FN3OS2 — CID 7887783

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)N(C)Cc2ccc(F)cc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C21H22FN3OS2/c1-13-23-20(19-16-5-3-4-6-17(16)28-21(19)24-13)27-12-18(26)25(2)11-14-7-9-15(22)10-8-14/h7-10H,3-6,11-12H2,1-2H3
InChIKeyIGQLSKADRSNBSI-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.77
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 7887783) has the molecular formula C21H22FN3OS2 and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID7887783
Molecular FormulaC21H22FN3OS2
Molecular Weight415.56 g/mol
Exact Mass415.12
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)N(C)Cc2ccc(F)cc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C21H22FN3OS2/c1-13-23-20(19-16-5-3-4-6-17(16)28-21(19)24-13)27-12-18(26)25(2)11-14-7-9-15(22)10-8-14/h7-10H,3-6,11-12H2,1-2H3
InChIKeyIGQLSKADRSNBSI-UHFFFAOYSA-N
XLogP4.77
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2612534
N-methyl-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-(thiophen-3-ylmethyl)acetamide
CID 8577907
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 8577830
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 112785344
N-benzyl-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886472
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 8577622
N-[(3-fluorophenyl)methyl]-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886494
(2S)-N-benzyl-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide
CID 7906068
1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 3150660
N-[(3-fluorophenyl)methyl]-N-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680634
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2612494
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2475650

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 7887783) is N-[(4-fluorophenyl)methyl]-N-methyl-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-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)N(C)Cc2ccc(F)cc2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is IGQLSKADRSNBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS2/c1-13-23-20(19-16-5-3-4-6-17(16)28-21(19)24-13)27-12-18(26)25(2)11-14-7-9-15(22)10-8-14/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 415.56 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 7887783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).