N-[2-methoxy-4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]furan-2-carboxamide

C23H20N4O5S — CID 652419

IUPACN-[2-methoxy-4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]furan-2-carboxamide
SMILESCOc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C)ccc1NC(=O)c1ccco1
InChIInChI=1S/C23H20N4O5S/c1-27-22(30)15-6-3-4-7-16(15)26-23(27)33-13-20(28)24-14-9-10-17(19(12-14)31-2)25-21(29)18-8-5-11-32-18/h3-12H,13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyDGHNJYFIBSFUOC-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.52
Rot. Bonds7

About N-[2-methoxy-4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]furan-2-carboxamide

N-[2-methoxy-4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]furan-2-carboxamide (PubChem CID 652419) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is N-[2-methoxy-4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]furan-2-carboxamide
PubChem CID652419
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC NameN-[2-methoxy-4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]furan-2-carboxamide
SMILESCOc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C)ccc1NC(=O)c1ccco1
InChIInChI=1S/C23H20N4O5S/c1-27-22(30)15-6-3-4-7-16(15)26-23(27)33-13-20(28)24-14-9-10-17(19(12-14)31-2)25-21(29)18-8-5-11-32-18/h3-12H,13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyDGHNJYFIBSFUOC-UHFFFAOYSA-N
XLogP3.52
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[2-methoxy-4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]furan-2-carboxamide (CID 652419) is N-[2-methoxy-4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-methoxy-4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[2-methoxy-4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]furan-2-carboxamide is COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C)ccc1NC(=O)c1ccco1.
What is the InChIKey of N-[2-methoxy-4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]furan-2-carboxamide?
The InChIKey is DGHNJYFIBSFUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-27-22(30)15-6-3-4-7-16(15)26-23(27)33-13-20(28)24-14-9-10-17(19(12-14)31-2)25-21(29)18-8-5-11-32-18/h3-12H,13H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-[2-methoxy-4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]furan-2-carboxamide?
N-[2-methoxy-4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]furan-2-carboxamide has a molecular weight of 464.50 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 652419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).