methyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate

C21H24N4O4S — CID 166231104

IUPACmethyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(=O)CCCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1C
InChIInChI=1S/C21H24N4O4S/c1-11-13(3)30-20-18(11)19(27)24-16(25-20)9-6-10-17(26)22-14-7-5-8-15(12(14)2)23-21(28)29-4/h5,7-8H,6,9-10H2,1-4H3,(H,22,26)(H,23,28)(H,24,25,27)
InChIKeyYLWNQDVGPHCJGL-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.05
Rot. Bonds6

About methyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate

methyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate (PubChem CID 166231104) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate
PubChem CID166231104
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Namemethyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(=O)CCCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1C
InChIInChI=1S/C21H24N4O4S/c1-11-13(3)30-20-18(11)19(27)24-16(25-20)9-6-10-17(26)22-14-7-5-8-15(12(14)2)23-21(28)29-4/h5,7-8H,6,9-10H2,1-4H3,(H,22,26)(H,23,28)(H,24,25,27)
InChIKeyYLWNQDVGPHCJGL-UHFFFAOYSA-N
XLogP4.05
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate?
The IUPAC name of methyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate (CID 166231104) is methyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate.
What is the SMILES notation for methyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate?
The canonical SMILES for methyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate is COC(=O)Nc1cccc(NC(=O)CCCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1C.
What is the InChIKey of methyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate?
The InChIKey is YLWNQDVGPHCJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-11-13(3)30-20-18(11)19(27)24-16(25-20)9-6-10-17(26)22-14-7-5-8-15(12(14)2)23-21(28)29-4/h5,7-8H,6,9-10H2,1-4H3,(H,22,26)(H,23,28)(H,24,25,27).
What are the key properties of methyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate?
methyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate has a molecular weight of 428.51 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate is sourced from PubChem (CID 166231104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).