N-(5-chloro-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C20H14ClFN4O2S — CID 4592543

IUPACN-(5-chloro-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cn2)sc2ncn(Cc3cccc(F)c3)c(=O)c12
InChIInChI=1S/C20H14ClFN4O2S/c1-11-16-19(29-17(11)18(27)25-15-6-5-13(21)8-23-15)24-10-26(20(16)28)9-12-3-2-4-14(22)7-12/h2-8,10H,9H2,1H3,(H,23,25,27)
InChIKeyMFDBGCSTXLMMGM-UHFFFAOYSA-N
MW428.88 g/mol
LogP4.25
Rot. Bonds4

About N-(5-chloro-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

N-(5-chloro-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4592543) has the molecular formula C20H14ClFN4O2S and a molecular weight of 428.88 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4592543
Molecular FormulaC20H14ClFN4O2S
Molecular Weight428.88 g/mol
Exact Mass428.05
IUPAC NameN-(5-chloro-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cn2)sc2ncn(Cc3cccc(F)c3)c(=O)c12
InChIInChI=1S/C20H14ClFN4O2S/c1-11-16-19(29-17(11)18(27)25-15-6-5-13(21)8-23-15)24-10-26(20(16)28)9-12-3-2-4-14(22)7-12/h2-8,10H,9H2,1H3,(H,23,25,27)
InChIKeyMFDBGCSTXLMMGM-UHFFFAOYSA-N
XLogP4.25
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 4592543) is N-(5-chloro-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2ccc(Cl)cn2)sc2ncn(Cc3cccc(F)c3)c(=O)c12.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MFDBGCSTXLMMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O2S/c1-11-16-19(29-17(11)18(27)25-15-6-5-13(21)8-23-15)24-10-26(20(16)28)9-12-3-2-4-14(22)7-12/h2-8,10H,9H2,1H3,(H,23,25,27).
What are the key properties of N-(5-chloro-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-(5-chloro-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 428.88 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4592543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).