methyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate

C16H16ClNO2S — CID 71720754

IUPACmethyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate
SMILES[3H]C1([3H])c2ccsc2C([3H])([3H])C([3H])([3H])N1C(C(=O)OC)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/i6T2,8T2,10T2
InChIKeyGKTWGGQPFAXNFI-WKVDHPFRSA-N
MW333.88 g/mol
LogP3.67
Rot. Bonds3

About methyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate

methyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate (PubChem CID 71720754) has the molecular formula C16H16ClNO2S and a molecular weight of 333.88 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate
PubChem CID71720754
Molecular FormulaC16H16ClNO2S
Molecular Weight333.88 g/mol
Exact Mass333.11
IUPAC Namemethyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate
SMILES[3H]C1([3H])c2ccsc2C([3H])([3H])C([3H])([3H])N1C(C(=O)OC)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/i6T2,8T2,10T2
InChIKeyGKTWGGQPFAXNFI-WKVDHPFRSA-N
XLogP3.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate (CID 71720754) is methyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate is [3H]C1([3H])c2ccsc2C([3H])([3H])C([3H])([3H])N1C(C(=O)OC)c1ccccc1Cl.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate?
The InChIKey is GKTWGGQPFAXNFI-WKVDHPFRSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/i6T2,8T2,10T2.
What are the key properties of methyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate?
methyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate has a molecular weight of 333.88 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate is sourced from PubChem (CID 71720754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).