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

C17H15ClN2O2S2 — CID 2428317

IUPAC1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone
SMILESC[C@@H]1CCc2c(sc3ncnc(OCC(=O)c4ccc(Cl)s4)c23)C1
InChIInChI=1S/C17H15ClN2O2S2/c1-9-2-3-10-13(6-9)24-17-15(10)16(19-8-20-17)22-7-11(21)12-4-5-14(18)23-12/h4-5,8-9H,2-3,6-7H2,1H3/t9-/m1/s1
InChIKeyBBSRGYVLCVGULC-SECBINFHSA-N
MW378.91 g/mol
LogP4.79
Rot. Bonds4

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

1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone (PubChem CID 2428317) has the molecular formula C17H15ClN2O2S2 and a molecular weight of 378.91 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone
PubChem CID2428317
Molecular FormulaC17H15ClN2O2S2
Molecular Weight378.91 g/mol
Exact Mass378.03
IUPAC Name1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone
SMILESC[C@@H]1CCc2c(sc3ncnc(OCC(=O)c4ccc(Cl)s4)c23)C1
InChIInChI=1S/C17H15ClN2O2S2/c1-9-2-3-10-13(6-9)24-17-15(10)16(19-8-20-17)22-7-11(21)12-4-5-14(18)23-12/h4-5,8-9H,2-3,6-7H2,1H3/t9-/m1/s1
InChIKeyBBSRGYVLCVGULC-SECBINFHSA-N
XLogP4.79
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone with MolForge

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Related Compounds

1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one
CID 2484105
methyl 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetate
CID 2484097
N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide
CID 3960695
N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
CID 7907556
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7831232
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2484064
(7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2103006
methyl 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzoate
CID 2686554
methyl 3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]benzoate
CID 18206494
N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
CID 2451923
1-(4-chlorophenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 1189825
4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4811404

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone (CID 2428317) is 1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone is C[C@@H]1CCc2c(sc3ncnc(OCC(=O)c4ccc(Cl)s4)c23)C1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone?
The InChIKey is BBSRGYVLCVGULC-SECBINFHSA-N. The full InChI is InChI=1S/C17H15ClN2O2S2/c1-9-2-3-10-13(6-9)24-17-15(10)16(19-8-20-17)22-7-11(21)12-4-5-14(18)23-12/h4-5,8-9H,2-3,6-7H2,1H3/t9-/m1/s1.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone?
1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone has a molecular weight of 378.91 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone is sourced from PubChem (CID 2428317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).