2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

C18H18N2O4S2 — CID 72734605

IUPAC2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCc1csc(-c2c(NC(=O)C3=C(C(=O)O)CCC3)sc3c2CCOC3)n1
InChIInChI=1S/C18H18N2O4S2/c1-9-8-25-16(19-9)14-12-5-6-24-7-13(12)26-17(14)20-15(21)10-3-2-4-11(10)18(22)23/h8H,2-7H2,1H3,(H,20,21)(H,22,23)
InChIKeyVGQGLXNVCYCCJJ-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.76
Rot. Bonds4

About 2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 72734605) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID72734605
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Name2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCc1csc(-c2c(NC(=O)C3=C(C(=O)O)CCC3)sc3c2CCOC3)n1
InChIInChI=1S/C18H18N2O4S2/c1-9-8-25-16(19-9)14-12-5-6-24-7-13(12)26-17(14)20-15(21)10-3-2-4-11(10)18(22)23/h8H,2-7H2,1H3,(H,20,21)(H,22,23)
InChIKeyVGQGLXNVCYCCJJ-UHFFFAOYSA-N
XLogP3.76
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid (CID 72734605) is 2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid is Cc1csc(-c2c(NC(=O)C3=C(C(=O)O)CCC3)sc3c2CCOC3)n1.
What is the InChIKey of 2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is VGQGLXNVCYCCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-9-8-25-16(19-9)14-12-5-6-24-7-13(12)26-17(14)20-15(21)10-3-2-4-11(10)18(22)23/h8H,2-7H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 390.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 72734605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).