5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

C25H29FN4O5S — CID 58103644

IUPAC5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCOc1cc(CNC(=O)c2nc3scc(COCC4CCC(NC(C)=O)CC4)c3c(=O)[nH]2)ccc1F
InChIInChI=1S/C25H29FN4O5S/c1-14(31)28-18-6-3-15(4-7-18)11-35-12-17-13-36-25-21(17)23(32)29-22(30-25)24(33)27-10-16-5-8-19(26)20(9-16)34-2/h5,8-9,13,15,18H,3-4,6-7,10-12H2,1-2H3,(H,27,33)(H,28,31)(H,29,30,32)
InChIKeySCMXGAKMKGHZDV-UHFFFAOYSA-N
MW516.60 g/mol
LogP3.27
Rot. Bonds9

About 5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 58103644) has the molecular formula C25H29FN4O5S and a molecular weight of 516.60 g/mol. Its IUPAC name is 5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID58103644
Molecular FormulaC25H29FN4O5S
Molecular Weight516.60 g/mol
Exact Mass516.18
IUPAC Name5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCOc1cc(CNC(=O)c2nc3scc(COCC4CCC(NC(C)=O)CC4)c3c(=O)[nH]2)ccc1F
InChIInChI=1S/C25H29FN4O5S/c1-14(31)28-18-6-3-15(4-7-18)11-35-12-17-13-36-25-21(17)23(32)29-22(30-25)24(33)27-10-16-5-8-19(26)20(9-16)34-2/h5,8-9,13,15,18H,3-4,6-7,10-12H2,1-2H3,(H,27,33)(H,28,31)(H,29,30,32)
InChIKeySCMXGAKMKGHZDV-UHFFFAOYSA-N
XLogP3.27
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 58103639
5-[[4-[amino(methylsulfonyl)methyl]cyclohexyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851353
N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851472
N-[(3-chlorophenyl)methyl]-5-[[4-(hydroxymethyl)cyclohexyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66850999
5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851013
5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851161
5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851246
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
2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid
CID 66850769
N-[(3-methoxyphenyl)methyl]-5-[[4-(methylcarbamoyl)phenyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652260
ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 59652219
4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid
CID 153179144

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 58103644) is 5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is COc1cc(CNC(=O)c2nc3scc(COCC4CCC(NC(C)=O)CC4)c3c(=O)[nH]2)ccc1F.
What is the InChIKey of 5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is SCMXGAKMKGHZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O5S/c1-14(31)28-18-6-3-15(4-7-18)11-35-12-17-13-36-25-21(17)23(32)29-22(30-25)24(33)27-10-16-5-8-19(26)20(9-16)34-2/h5,8-9,13,15,18H,3-4,6-7,10-12H2,1-2H3,(H,27,33)(H,28,31)(H,29,30,32).
What are the key properties of 5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 58103644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).