4-[[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid

C21H21ClN2O3S2 — CID 3560079

IUPAC4-[[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Cn2c(SCc3ccccc3Cl)nc3ccsc3c2=O)CC1
InChIInChI=1S/C21H21ClN2O3S2/c22-16-4-2-1-3-15(16)12-29-21-23-17-9-10-28-18(17)19(25)24(21)11-13-5-7-14(8-6-13)20(26)27/h1-4,9-10,13-14H,5-8,11-12H2,(H,26,27)
InChIKeyUMKFQBYKLVZGQV-UHFFFAOYSA-N
MW449.00 g/mol
LogP5.29
Rot. Bonds6

About 4-[[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid

4-[[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 3560079) has the molecular formula C21H21ClN2O3S2 and a molecular weight of 449.00 g/mol. Its IUPAC name is 4-[[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID3560079
Molecular FormulaC21H21ClN2O3S2
Molecular Weight449.00 g/mol
Exact Mass448.07
IUPAC Name4-[[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Cn2c(SCc3ccccc3Cl)nc3ccsc3c2=O)CC1
InChIInChI=1S/C21H21ClN2O3S2/c22-16-4-2-1-3-15(16)12-29-21-23-17-9-10-28-18(17)19(25)24(21)11-13-5-7-14(8-6-13)20(26)27/h1-4,9-10,13-14H,5-8,11-12H2,(H,26,27)
InChIKeyUMKFQBYKLVZGQV-UHFFFAOYSA-N
XLogP5.29
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.00
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid (CID 3560079) is 4-[[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Cn2c(SCc3ccccc3Cl)nc3ccsc3c2=O)CC1.
What is the InChIKey of 4-[[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is UMKFQBYKLVZGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S2/c22-16-4-2-1-3-15(16)12-29-21-23-17-9-10-28-18(17)19(25)24(21)11-13-5-7-14(8-6-13)20(26)27/h1-4,9-10,13-14H,5-8,11-12H2,(H,26,27).
What are the key properties of 4-[[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 449.00 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3560079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).