N-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide

C21H19BrN4O3S — CID 17434613

IUPACN-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C21H19BrN4O3S/c1-12-8-13(22)5-6-15(12)23-18(27)10-26(2)9-17-24-20(28)19-14(11-30-21(19)25-17)16-4-3-7-29-16/h3-8,11H,9-10H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyGMUVVDWUXAAYPN-UHFFFAOYSA-N
MW487.38 g/mol
LogP4.39
Rot. Bonds6

About N-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide

N-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide (PubChem CID 17434613) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide
PubChem CID17434613
Molecular FormulaC21H19BrN4O3S
Molecular Weight487.38 g/mol
Exact Mass486.04
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C21H19BrN4O3S/c1-12-8-13(22)5-6-15(12)23-18(27)10-26(2)9-17-24-20(28)19-14(11-30-21(19)25-17)16-4-3-7-29-16/h3-8,11H,9-10H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyGMUVVDWUXAAYPN-UHFFFAOYSA-N
XLogP4.39
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide (CID 17434613) is N-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide is Cc1cc(Br)ccc1NC(=O)CN(C)Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide?
The InChIKey is GMUVVDWUXAAYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-12-8-13(22)5-6-15(12)23-18(27)10-26(2)9-17-24-20(28)19-14(11-30-21(19)25-17)16-4-3-7-29-16/h3-8,11H,9-10H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide?
N-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide has a molecular weight of 487.38 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide is sourced from PubChem (CID 17434613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).