2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid

C24H27N3O6S — CID 66850769

IUPAC2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2nc3scc(COCC4CCCCC4C(=O)O)c3c(=O)[nH]2)c1
InChIInChI=1S/C24H27N3O6S/c1-32-17-7-4-5-14(9-17)10-25-22(29)20-26-21(28)19-16(13-34-23(19)27-20)12-33-11-15-6-2-3-8-18(15)24(30)31/h4-5,7,9,13,15,18H,2-3,6,8,10-12H2,1H3,(H,25,29)(H,30,31)(H,26,27,28)
InChIKeyGJHDRNCZWKVCKQ-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.33
Rot. Bonds9

About 2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid

2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 66850769) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid
PubChem CID66850769
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2nc3scc(COCC4CCCCC4C(=O)O)c3c(=O)[nH]2)c1
InChIInChI=1S/C24H27N3O6S/c1-32-17-7-4-5-14(9-17)10-25-22(29)20-26-21(28)19-16(13-34-23(19)27-20)12-33-11-15-6-2-3-8-18(15)24(30)31/h4-5,7,9,13,15,18H,2-3,6,8,10-12H2,1H3,(H,25,29)(H,30,31)(H,26,27,28)
InChIKeyGJHDRNCZWKVCKQ-UHFFFAOYSA-N
XLogP3.33
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid
CID 66850711
5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851161
N-[(3-methoxyphenyl)methyl]-5-[[4-(methylcarbamoyl)phenyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652260
5-[[5-(hydroxymethyl)oxan-2-yl]methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66850781
2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid
CID 59652092
N-[(3-methoxyphenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66850936
N-[(3-methoxyphenyl)methyl]-4-oxo-5-[(2-phenylacetyl)amino]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652324
N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851472
5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 58103639
5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851246
ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 59652219
[2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate
CID 59652104

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid (CID 66850769) is 2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid is COc1cccc(CNC(=O)c2nc3scc(COCC4CCCCC4C(=O)O)c3c(=O)[nH]2)c1.
What is the InChIKey of 2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is GJHDRNCZWKVCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-32-17-7-4-5-14(9-17)10-25-22(29)20-26-21(28)19-16(13-34-23(19)27-20)12-33-11-15-6-2-3-8-18(15)24(30)31/h4-5,7,9,13,15,18H,2-3,6,8,10-12H2,1H3,(H,25,29)(H,30,31)(H,26,27,28).
What are the key properties of 2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid?
2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 485.56 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66850769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).