propan-2-yl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H19NO4S — CID 673536

IUPACpropan-2-yl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2
InChIInChI=1S/C17H19NO4S/c1-10(2)22-17(20)14-11-6-3-4-8-13(11)23-16(14)18-15(19)12-7-5-9-21-12/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,18,19)
InChIKeyMRQHSYUQPCWNJN-UHFFFAOYSA-N
MW333.41 g/mol
LogP4.04
Rot. Bonds4

About propan-2-yl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 673536) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is propan-2-yl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID673536
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namepropan-2-yl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2
InChIInChI=1S/C17H19NO4S/c1-10(2)22-17(20)14-11-6-3-4-8-13(11)23-16(14)18-15(19)12-7-5-9-21-12/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,18,19)
InChIKeyMRQHSYUQPCWNJN-UHFFFAOYSA-N
XLogP4.04
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 673536) is propan-2-yl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MRQHSYUQPCWNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-10(2)22-17(20)14-11-6-3-4-8-13(11)23-16(14)18-15(19)12-7-5-9-21-12/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,18,19).
What are the key properties of propan-2-yl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 673536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).