4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide

C23H27N3O3S — CID 41434803

IUPAC4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide
SMILESC[C@H](CNC(=O)C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C23H27N3O3S/c1-15(17-5-3-2-4-6-17)13-24-21(27)18-9-7-16(8-10-18)14-26-22(28)20-19(11-12-30-20)25-23(26)29/h2-6,11-12,15-16,18H,7-10,13-14H2,1H3,(H,24,27)(H,25,29)/t15-,16?,18?/m1/s1
InChIKeyLJUBHCRFHXMRKN-KLHKWILBSA-N
MW425.55 g/mol
LogP3.48
Rot. Bonds6

About 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide

4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide (PubChem CID 41434803) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide
PubChem CID41434803
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide
SMILESC[C@H](CNC(=O)C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C23H27N3O3S/c1-15(17-5-3-2-4-6-17)13-24-21(27)18-9-7-16(8-10-18)14-26-22(28)20-19(11-12-30-20)25-23(26)29/h2-6,11-12,15-16,18H,7-10,13-14H2,1H3,(H,24,27)(H,25,29)/t15-,16?,18?/m1/s1
InChIKeyLJUBHCRFHXMRKN-KLHKWILBSA-N
XLogP3.48
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(1-phenylethyl)cyclohexane-1-carboxamide
CID 15995107
N-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
CID 46341712
N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
CID 4230092
N-[3-(N-ethylanilino)propyl]-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
CID 126479241
3-(cyclohexylmethyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56686607
4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 3435276
methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate
CID 39354221
4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide
CID 22588201
N-(4-acetamidophenyl)-4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide
CID 4907682
methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate
CID 171138518
4-[(2,4-dioxo-1-propylthieno[3,2-d]pyrimidin-3-yl)methyl]-N-propylcyclohexane-1-carboxamide
CID 46341744
lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide
CID 158566763

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide (CID 41434803) is 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide is C[C@H](CNC(=O)C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide?
The InChIKey is LJUBHCRFHXMRKN-KLHKWILBSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-15(17-5-3-2-4-6-17)13-24-21(27)18-9-7-16(8-10-18)14-26-22(28)20-19(11-12-30-20)25-23(26)29/h2-6,11-12,15-16,18H,7-10,13-14H2,1H3,(H,24,27)(H,25,29)/t15-,16?,18?/m1/s1.
What are the key properties of 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide?
4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-[(2S)-2-phenylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 41434803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).