ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C27H30ClN3O4S2 — CID 4176070

IUPACethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC(=O)NCc3ccccc3Cl)n(CCC3=CCCCC3)c(=O)c2c1C
InChIInChI=1S/C27H30ClN3O4S2/c1-3-35-26(34)23-17(2)22-24(37-23)30-27(31(25(22)33)14-13-18-9-5-4-6-10-18)36-16-21(32)29-15-19-11-7-8-12-20(19)28/h7-9,11-12H,3-6,10,13-16H2,1-2H3,(H,29,32)
InChIKeyCQMAJNXBGKKRRG-UHFFFAOYSA-N
MW560.14 g/mol
LogP5.90
Rot. Bonds10

About ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4176070) has the molecular formula C27H30ClN3O4S2 and a molecular weight of 560.14 g/mol. Its IUPAC name is ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4176070
Molecular FormulaC27H30ClN3O4S2
Molecular Weight560.14 g/mol
Exact Mass559.14
IUPAC Nameethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC(=O)NCc3ccccc3Cl)n(CCC3=CCCCC3)c(=O)c2c1C
InChIInChI=1S/C27H30ClN3O4S2/c1-3-35-26(34)23-17(2)22-24(37-23)30-27(31(25(22)33)14-13-18-9-5-4-6-10-18)36-16-21(32)29-15-19-11-7-8-12-20(19)28/h7-9,11-12H,3-6,10,13-16H2,1-2H3,(H,29,32)
InChIKeyCQMAJNXBGKKRRG-UHFFFAOYSA-N
XLogP5.90
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.14
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 4176070) is ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCC(=O)NCc3ccccc3Cl)n(CCC3=CCCCC3)c(=O)c2c1C.
What is the InChIKey of ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CQMAJNXBGKKRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S2/c1-3-35-26(34)23-17(2)22-24(37-23)30-27(31(25(22)33)14-13-18-9-5-4-6-10-18)36-16-21(32)29-15-19-11-7-8-12-20(19)28/h7-9,11-12H,3-6,10,13-16H2,1-2H3,(H,29,32).
What are the key properties of ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 560.14 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4176070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).