methyl 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

C18H19NO4S — CID 898979

IUPACmethyl 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC(C)(C)OC2
InChIInChI=1S/C18H19NO4S/c1-18(2)9-12-13(10-23-18)24-16(14(12)17(21)22-3)19-15(20)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,19,20)
InChIKeyPXHLZYATKNRUBI-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.64
Rot. Bonds3

About methyl 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

methyl 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (PubChem CID 898979) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
PubChem CID898979
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC(C)(C)OC2
InChIInChI=1S/C18H19NO4S/c1-18(2)9-12-13(10-23-18)24-16(14(12)17(21)22-3)19-15(20)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,19,20)
InChIKeyPXHLZYATKNRUBI-UHFFFAOYSA-N
XLogP3.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of methyl 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (CID 898979) is methyl 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for methyl 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for methyl 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC(C)(C)OC2.
What is the InChIKey of methyl 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The InChIKey is PXHLZYATKNRUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-18(2)9-12-13(10-23-18)24-16(14(12)17(21)22-3)19-15(20)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,19,20).
What are the key properties of methyl 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
methyl 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 898979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).