carbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid

C19H17FN2O6S — CID 131986322

IUPACcarbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid
SMILESCOc1ccc(-c2csc3c(F)cc(C(=O)NC(=O)O)cc23)c(C)c1.NC(=O)O
InChIInChI=1S/C18H14FNO4S.CH3NO2/c1-9-5-11(24-2)3-4-12(9)14-8-25-16-13(14)6-10(7-15(16)19)17(21)20-18(22)23;2-1(3)4/h3-8H,1-2H3,(H,20,21)(H,22,23);2H2,(H,3,4)
InChIKeyNATKXUQGNKZLIN-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.06
Rot. Bonds3

About carbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid

carbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid (PubChem CID 131986322) has the molecular formula C19H17FN2O6S and a molecular weight of 420.42 g/mol. Its IUPAC name is carbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid.

Molecular Properties

Compound Namecarbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid
PubChem CID131986322
Molecular FormulaC19H17FN2O6S
Molecular Weight420.42 g/mol
Exact Mass420.08
IUPAC Namecarbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid
SMILESCOc1ccc(-c2csc3c(F)cc(C(=O)NC(=O)O)cc23)c(C)c1.NC(=O)O
InChIInChI=1S/C18H14FNO4S.CH3NO2/c1-9-5-11(24-2)3-4-12(9)14-8-25-16-13(14)6-10(7-15(16)19)17(21)20-18(22)23;2-1(3)4/h3-8H,1-2H3,(H,20,21)(H,22,23);2H2,(H,3,4)
InChIKeyNATKXUQGNKZLIN-UHFFFAOYSA-N
XLogP4.06
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of carbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid?
The IUPAC name of carbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid (CID 131986322) is carbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid.
What is the SMILES notation for carbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid?
The canonical SMILES for carbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid is COc1ccc(-c2csc3c(F)cc(C(=O)NC(=O)O)cc23)c(C)c1.NC(=O)O.
What is the InChIKey of carbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid?
The InChIKey is NATKXUQGNKZLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO4S.CH3NO2/c1-9-5-11(24-2)3-4-12(9)14-8-25-16-13(14)6-10(7-15(16)19)17(21)20-18(22)23;2-1(3)4/h3-8H,1-2H3,(H,20,21)(H,22,23);2H2,(H,3,4).
What are the key properties of carbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid?
carbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid has a molecular weight of 420.42 g/mol, XLogP of 4.06, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophene-5-carbonyl]carbamic acid is sourced from PubChem (CID 131986322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).