ethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate

C24H30N4O3S — CID 123224100

IUPACethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1ccc2sc3ncnc(NCC4CCC(N5CCOCC5)CC4)c3c2c1
InChIInChI=1S/C24H30N4O3S/c1-2-31-24(29)17-5-8-20-19(13-17)21-22(26-15-27-23(21)32-20)25-14-16-3-6-18(7-4-16)28-9-11-30-12-10-28/h5,8,13,15-16,18H,2-4,6-7,9-12,14H2,1H3,(H,25,26,27)
InChIKeyJWWJRDHSOLOPRR-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.32
Rot. Bonds6

About ethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 123224100) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is ethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID123224100
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Nameethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1ccc2sc3ncnc(NCC4CCC(N5CCOCC5)CC4)c3c2c1
InChIInChI=1S/C24H30N4O3S/c1-2-31-24(29)17-5-8-20-19(13-17)21-22(26-15-27-23(21)32-20)25-14-16-3-6-18(7-4-16)28-9-11-30-12-10-28/h5,8,13,15-16,18H,2-4,6-7,9-12,14H2,1H3,(H,25,26,27)
InChIKeyJWWJRDHSOLOPRR-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

4-[[4-(Dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
CID 73053624
Ethyl 3-(3-(4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl)ureido)benzoate
CID 11662314
Ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 24981791
4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid
CID 127026465
3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid
CID 127027088
Methyl 4-(4-benzylpiperidino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1478193
4-[4-(4-Fluorobenzylamino)-5,6,7,8-tetrahydro-[1]-benzothieno-[2,3-d]-pyrimidin-2-yl]-benzoic acid methylester
CID 9846453
(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 46212908
(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 59322496
(E)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 59322531
(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(4-fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 59322684
(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 59322686

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate (CID 123224100) is ethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1ccc2sc3ncnc(NCC4CCC(N5CCOCC5)CC4)c3c2c1.
What is the InChIKey of ethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JWWJRDHSOLOPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-2-31-24(29)17-5-8-20-19(13-17)21-22(26-15-27-23(21)32-20)25-14-16-3-6-18(7-4-16)28-9-11-30-12-10-28/h5,8,13,15-16,18H,2-4,6-7,9-12,14H2,1H3,(H,25,26,27).
What are the key properties of ethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 454.60 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-morpholin-4-ylcyclohexyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 123224100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).