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

C20H20N2O2S2 — CID 1374007

IUPAC1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
SMILESCOc1cccc(C(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C20H20N2O2S2/c1-12-21-19(18-15-8-3-4-9-17(15)26-20(18)22-12)25-11-16(23)13-6-5-7-14(10-13)24-2/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyJJXONMRZKZOTTO-UHFFFAOYSA-N
MW384.53 g/mol
LogP4.86
Rot. Bonds5

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

1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone (PubChem CID 1374007) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
PubChem CID1374007
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC Name1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
SMILESCOc1cccc(C(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C20H20N2O2S2/c1-12-21-19(18-15-8-3-4-9-17(15)26-20(18)22-12)25-11-16(23)13-6-5-7-14(10-13)24-2/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyJJXONMRZKZOTTO-UHFFFAOYSA-N
XLogP4.86
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 3150660
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 43813695
1-(4-methoxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 3166935
4-[2-(4-methoxyphenoxy)ethylsulfanyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4011999
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
4-(3-methoxyphenyl)-5-phenacylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2364739
N-(3-cyanophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7887774
N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3881324
2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7906039
N-benzyl-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2612534
2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone
CID 3150661
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone (CID 1374007) is 1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone is COc1cccc(C(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone?
The InChIKey is JJXONMRZKZOTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c1-12-21-19(18-15-8-3-4-9-17(15)26-20(18)22-12)25-11-16(23)13-6-5-7-14(10-13)24-2/h5-7,10H,3-4,8-9,11H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone?
1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone has a molecular weight of 384.53 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone is sourced from PubChem (CID 1374007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).