N-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide

C20H19FINO3S — CID 165073021

IUPACN-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide
SMILESO=C1CCCc2c1sc(Cc1ccc(I)cc1F)c2C(=O)NOCC1CC1
InChIInChI=1S/C20H19FINO3S/c21-15-9-13(22)7-6-12(15)8-17-18(20(25)23-26-10-11-4-5-11)14-2-1-3-16(24)19(14)27-17/h6-7,9,11H,1-5,8,10H2,(H,23,25)
InChIKeyTVQACUKLWZEWJR-UHFFFAOYSA-N
MW499.35 g/mol
LogP4.67
Rot. Bonds6

About N-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide

N-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide (PubChem CID 165073021) has the molecular formula C20H19FINO3S and a molecular weight of 499.35 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide
PubChem CID165073021
Molecular FormulaC20H19FINO3S
Molecular Weight499.35 g/mol
Exact Mass499.01
IUPAC NameN-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide
SMILESO=C1CCCc2c1sc(Cc1ccc(I)cc1F)c2C(=O)NOCC1CC1
InChIInChI=1S/C20H19FINO3S/c21-15-9-13(22)7-6-12(15)8-17-18(20(25)23-26-10-11-4-5-11)14-2-1-3-16(24)19(14)27-17/h6-7,9,11H,1-5,8,10H2,(H,23,25)
InChIKeyTVQACUKLWZEWJR-UHFFFAOYSA-N
XLogP4.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide (CID 165073021) is N-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide is O=C1CCCc2c1sc(Cc1ccc(I)cc1F)c2C(=O)NOCC1CC1.
What is the InChIKey of N-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide?
The InChIKey is TVQACUKLWZEWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FINO3S/c21-15-9-13(22)7-6-12(15)8-17-18(20(25)23-26-10-11-4-5-11)14-2-1-3-16(24)19(14)27-17/h6-7,9,11H,1-5,8,10H2,(H,23,25).
What are the key properties of N-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide?
N-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide has a molecular weight of 499.35 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 165073021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).