4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide

C26H28FN3O4S — CID 73452995

IUPAC4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1ccco1)C1CCC(CN2C(=O)C3SC=CC3N(Cc3ccccc3F)C2=O)CC1
InChIInChI=1S/C26H28FN3O4S/c27-21-6-2-1-4-19(21)16-29-22-11-13-35-23(22)25(32)30(26(29)33)15-17-7-9-18(10-8-17)24(31)28-14-20-5-3-12-34-20/h1-6,11-13,17-18,22-23H,7-10,14-16H2,(H,28,31)
InChIKeyVNJKKKXDIFRQOW-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.30
Rot. Bonds7

About 4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide

4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 73452995) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
PubChem CID73452995
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1ccco1)C1CCC(CN2C(=O)C3SC=CC3N(Cc3ccccc3F)C2=O)CC1
InChIInChI=1S/C26H28FN3O4S/c27-21-6-2-1-4-19(21)16-29-22-11-13-35-23(22)25(32)30(26(29)33)15-17-7-9-18(10-8-17)24(31)28-14-20-5-3-12-34-20/h1-6,11-13,17-18,22-23H,7-10,14-16H2,(H,28,31)
InChIKeyVNJKKKXDIFRQOW-UHFFFAOYSA-N
XLogP4.30
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

4-N-(2,6-difluorophenyl)-1-N-(furan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147874
1-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5-phenylpiperidine-3-carboxamide
CID 42865550
N-[(2-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexane-1-carboxamide
CID 115151204
4-(furan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789935
4-N-cyclopropyl-1-N-(furan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109144668
4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
CID 6594091
4-N-cyclopropyl-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144675
3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 75185699
4-N-(furan-2-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109147749
trans-(1S,3S)-1-N,3-N-bis(furan-2-ylmethyl)cyclohexane-1,3-dicarboxamide
CID 94798892
4-N-(furan-2-ylmethyl)-1-N-(3-phenylpropyl)cyclohexane-1,4-dicarboxamide
CID 109147782
1-N-[(2-fluorophenyl)methyl]-3-N-(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109053947

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide (CID 73452995) is 4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide is O=C(NCc1ccco1)C1CCC(CN2C(=O)C3SC=CC3N(Cc3ccccc3F)C2=O)CC1.
What is the InChIKey of 4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is VNJKKKXDIFRQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c27-21-6-2-1-4-19(21)16-29-22-11-13-35-23(22)25(32)30(26(29)33)15-17-7-9-18(10-8-17)24(31)28-14-20-5-3-12-34-20/h1-6,11-13,17-18,22-23H,7-10,14-16H2,(H,28,31).
What are the key properties of 4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide?
4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 497.59 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 73452995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).