N-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C18H18FN3O2S2 — CID 42896127

IUPACN-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCSCc1nc2sc(C(=O)NC(C)c3ccccc3F)c(C)c2c(=O)[nH]1
InChIInChI=1S/C18H18FN3O2S2/c1-9-14-16(23)21-13(8-25-3)22-18(14)26-15(9)17(24)20-10(2)11-6-4-5-7-12(11)19/h4-7,10H,8H2,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyAKDLFGCPEKQARW-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.79
Rot. Bonds5

About N-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

N-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42896127) has the molecular formula C18H18FN3O2S2 and a molecular weight of 391.49 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID42896127
Molecular FormulaC18H18FN3O2S2
Molecular Weight391.49 g/mol
Exact Mass391.08
IUPAC NameN-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCSCc1nc2sc(C(=O)NC(C)c3ccccc3F)c(C)c2c(=O)[nH]1
InChIInChI=1S/C18H18FN3O2S2/c1-9-14-16(23)21-13(8-25-3)22-18(14)26-15(9)17(24)20-10(2)11-6-4-5-7-12(11)19/h4-7,10H,8H2,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyAKDLFGCPEKQARW-UHFFFAOYSA-N
XLogP3.79
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-N-[1-(2-methoxyphenyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24544935
methyl 2-[(2-fluorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8585091
N-[1-(2,5-difluorophenyl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 46587971
methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8585938
2-benzyl-N-(2-benzylsulfanylethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24548258
2-[(2-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16571571
2-benzyl-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 27166756
2-benzyl-N-[4-(furan-2-yl)butan-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24654737
2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-methoxy-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 33103689
2,5-dimethyl-N-(6-methylheptan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 53369634
2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 82064986
2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42914043

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 42896127) is N-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is CSCc1nc2sc(C(=O)NC(C)c3ccccc3F)c(C)c2c(=O)[nH]1.
What is the InChIKey of N-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is AKDLFGCPEKQARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S2/c1-9-14-16(23)21-13(8-25-3)22-18(14)26-15(9)17(24)20-10(2)11-6-4-5-7-12(11)19/h4-7,10H,8H2,1-3H3,(H,20,24)(H,21,22,23).
What are the key properties of N-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
N-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 391.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)ethyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42896127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).