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

C24H30N4O3S — CID 73053665

IUPACethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1
InChIInChI=1S/C24H30N4O3S/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/h3,8,13,15,17-18H,2,4-7,9-12,14H2,1H3,(H,25,26,27)
InChIKeyDGUCTGHGUPHSLN-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.01
Rot. Bonds6

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

ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate (PubChem CID 73053665) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate
PubChem CID73053665
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Nameethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1
InChIInChI=1S/C24H30N4O3S/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/h3,8,13,15,17-18H,2,4-7,9-12,14H2,1H3,(H,25,26,27)
InChIKeyDGUCTGHGUPHSLN-UHFFFAOYSA-N
XLogP4.01
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate (CID 73053665) is ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate is CCOC(=O)Cc1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.
What is the InChIKey of ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate?
The InChIKey is DGUCTGHGUPHSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/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/h3,8,13,15,17-18H,2,4-7,9-12,14H2,1H3,(H,25,26,27).
What are the key properties of ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate?
ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate has a molecular weight of 454.60 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate is sourced from PubChem (CID 73053665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).