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

C22H21ClN2O4S2 — CID 4170433

IUPAC4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CSc1nc2ccsc2c(=O)n1CC1CCC(C(=O)O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O4S2/c23-16-7-5-14(6-8-16)18(26)12-31-22-24-17-9-10-30-19(17)20(27)25(22)11-13-1-3-15(4-2-13)21(28)29/h5-10,13,15H,1-4,11-12H2,(H,28,29)
InChIKeyOMWQVYWNINRVPW-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.98
Rot. Bonds7

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

4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 4170433) has the molecular formula C22H21ClN2O4S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID4170433
Molecular FormulaC22H21ClN2O4S2
Molecular Weight477.01 g/mol
Exact Mass476.06
IUPAC Name4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CSc1nc2ccsc2c(=O)n1CC1CCC(C(=O)O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O4S2/c23-16-7-5-14(6-8-16)18(26)12-31-22-24-17-9-10-30-19(17)20(27)25(22)11-13-1-3-15(4-2-13)21(28)29/h5-10,13,15H,1-4,11-12H2,(H,28,29)
InChIKeyOMWQVYWNINRVPW-UHFFFAOYSA-N
XLogP4.98
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid (CID 4170433) is 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid is O=C(CSc1nc2ccsc2c(=O)n1CC1CCC(C(=O)O)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OMWQVYWNINRVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S2/c23-16-7-5-14(6-8-16)18(26)12-31-22-24-17-9-10-30-19(17)20(27)25(22)11-13-1-3-15(4-2-13)21(28)29/h5-10,13,15H,1-4,11-12H2,(H,28,29).
What are the key properties of 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 477.01 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 4170433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).