N-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

C21H18ClFN4O5S — CID 66851784

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESN#CC1COC(COCc2csc3nc(C(=O)NCc4ccc(F)c(Cl)c4)[nH]c(=O)c23)CO1
InChIInChI=1S/C21H18ClFN4O5S/c22-15-3-11(1-2-16(15)23)5-25-20(29)18-26-19(28)17-12(10-33-21(17)27-18)6-30-7-14-9-31-13(4-24)8-32-14/h1-3,10,13-14H,5-9H2,(H,25,29)(H,26,27,28)
InChIKeyNAUQPUIIAUZSHT-UHFFFAOYSA-N
MW492.92 g/mol
LogP2.53
Rot. Bonds7

About N-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 66851784) has the molecular formula C21H18ClFN4O5S and a molecular weight of 492.92 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID66851784
Molecular FormulaC21H18ClFN4O5S
Molecular Weight492.92 g/mol
Exact Mass492.07
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESN#CC1COC(COCc2csc3nc(C(=O)NCc4ccc(F)c(Cl)c4)[nH]c(=O)c23)CO1
InChIInChI=1S/C21H18ClFN4O5S/c22-15-3-11(1-2-16(15)23)5-25-20(29)18-26-19(28)17-12(10-33-21(17)27-18)6-30-7-14-9-31-13(4-24)8-32-14/h1-3,10,13-14H,5-9H2,(H,25,29)(H,26,27,28)
InChIKeyNAUQPUIIAUZSHT-UHFFFAOYSA-N
XLogP2.53
TPSA126.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 66851784) is N-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is N#CC1COC(COCc2csc3nc(C(=O)NCc4ccc(F)c(Cl)c4)[nH]c(=O)c23)CO1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is NAUQPUIIAUZSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O5S/c22-15-3-11(1-2-16(15)23)5-25-20(29)18-26-19(28)17-12(10-33-21(17)27-18)6-30-7-14-9-31-13(4-24)8-32-14/h1-3,10,13-14H,5-9H2,(H,25,29)(H,26,27,28).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 492.92 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 66851784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).