2-[(4-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

C18H19NO5S — CID 1021466

IUPAC2-[(4-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1
InChIInChI=1S/C18H19NO5S/c1-18(2)8-12-13(9-24-18)25-16(14(12)17(21)22)19-15(20)10-4-6-11(23-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyVFSOHMZICXMFJU-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.56
Rot. Bonds4

About 2-[(4-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

2-[(4-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid (PubChem CID 1021466) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[(4-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
PubChem CID1021466
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name2-[(4-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1
InChIInChI=1S/C18H19NO5S/c1-18(2)8-12-13(9-24-18)25-16(14(12)17(21)22)19-15(20)10-4-6-11(23-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyVFSOHMZICXMFJU-UHFFFAOYSA-N
XLogP3.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
The IUPAC name of 2-[(4-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid (CID 1021466) is 2-[(4-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
The canonical SMILES for 2-[(4-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid is COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1.
What is the InChIKey of 2-[(4-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
The InChIKey is VFSOHMZICXMFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-18(2)8-12-13(9-24-18)25-16(14(12)17(21)22)19-15(20)10-4-6-11(23-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(4-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid?
2-[(4-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid is sourced from PubChem (CID 1021466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).