ethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate

C24H28N4O3S — CID 123935006

IUPACethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2sc3ncnc(N=C4CCC(N5CCOCC5)CC4)c3c2c1
InChIInChI=1S/C24H28N4O3S/c1-2-31-21(29)14-16-3-8-20-19(13-16)22-23(25-15-26-24(22)32-20)27-17-4-6-18(7-5-17)28-9-11-30-12-10-28/h3,8,13,15,18H,2,4-7,9-12,14H2,1H3/b27-17-
InChIKeyCSYJQWWFMZLSOG-PKAZHMFMSA-N
MW452.58 g/mol
LogP4.30
Rot. Bonds5

About ethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate

ethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate (PubChem CID 123935006) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is ethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate
PubChem CID123935006
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Nameethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2sc3ncnc(N=C4CCC(N5CCOCC5)CC4)c3c2c1
InChIInChI=1S/C24H28N4O3S/c1-2-31-21(29)14-16-3-8-20-19(13-16)22-23(25-15-26-24(22)32-20)27-17-4-6-18(7-5-17)28-9-11-30-12-10-28/h3,8,13,15,18H,2,4-7,9-12,14H2,1H3/b27-17-
InChIKeyCSYJQWWFMZLSOG-PKAZHMFMSA-N
XLogP4.30
TPSA76.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate (CID 123935006) is ethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate is CCOC(=O)Cc1ccc2sc3ncnc(N=C4CCC(N5CCOCC5)CC4)c3c2c1.
What is the InChIKey of ethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate?
The InChIKey is CSYJQWWFMZLSOG-PKAZHMFMSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-2-31-21(29)14-16-3-8-20-19(13-16)22-23(25-15-26-24(22)32-20)27-17-4-6-18(7-5-17)28-9-11-30-12-10-28/h3,8,13,15,18H,2,4-7,9-12,14H2,1H3/b27-17-.
What are the key properties of ethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate?
ethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate has a molecular weight of 452.58 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate is sourced from PubChem (CID 123935006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).