ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate

C32H36N6O6S — CID 66786779

IUPACethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(N3CCOCC3)cc2)c2cc(C(=O)N[C@H](CN3CCOCC3)c3ccccc3)sc21
InChIInChI=1S/C32H36N6O6S/c1-2-44-32(41)38-31-25(28(35-38)34-29(39)23-8-10-24(11-9-23)37-14-18-43-19-15-37)20-27(45-31)30(40)33-26(22-6-4-3-5-7-22)21-36-12-16-42-17-13-36/h3-11,20,26H,2,12-19,21H2,1H3,(H,33,40)(H,34,35,39)/t26-/m1/s1
InChIKeyVDNAPXLKRVNHSP-AREMUKBSSA-N
MW632.74 g/mol
LogP3.99
Rot. Bonds9

About ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate

ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate (PubChem CID 66786779) has the molecular formula C32H36N6O6S and a molecular weight of 632.74 g/mol. Its IUPAC name is ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate
PubChem CID66786779
Molecular FormulaC32H36N6O6S
Molecular Weight632.74 g/mol
Exact Mass632.24
IUPAC Nameethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(N3CCOCC3)cc2)c2cc(C(=O)N[C@H](CN3CCOCC3)c3ccccc3)sc21
InChIInChI=1S/C32H36N6O6S/c1-2-44-32(41)38-31-25(28(35-38)34-29(39)23-8-10-24(11-9-23)37-14-18-43-19-15-37)20-27(45-31)30(40)33-26(22-6-4-3-5-7-22)21-36-12-16-42-17-13-36/h3-11,20,26H,2,12-19,21H2,1H3,(H,33,40)(H,34,35,39)/t26-/m1/s1
InChIKeyVDNAPXLKRVNHSP-AREMUKBSSA-N
XLogP3.99
TPSA127.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate with MolForge

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Related Compounds

2-methylpropyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate
CID 67031084
benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate
CID 67030564
3-methyl-N-(2-morpholin-4-yl-1-phenylethyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 24505123
ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
CID 67030874
3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11847344
ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 66785866
4-acetamido-N-(2-morpholin-4-yl-1-phenylethyl)benzamide
CID 18166742
3,5-dimethyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]benzamide
CID 25485403
ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(oxane-4-carbonylamino)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67158803
2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67030979
4-ethoxy-N-[2-[[(1R)-2-morpholin-4-yl-1-phenylethyl]amino]-2-oxoethyl]benzamide
CID 9149139
4-methylsulfanyl-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]benzamide
CID 9149987

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate?
The IUPAC name of ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate (CID 66786779) is ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(N3CCOCC3)cc2)c2cc(C(=O)N[C@H](CN3CCOCC3)c3ccccc3)sc21.
What is the InChIKey of ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate?
The InChIKey is VDNAPXLKRVNHSP-AREMUKBSSA-N. The full InChI is InChI=1S/C32H36N6O6S/c1-2-44-32(41)38-31-25(28(35-38)34-29(39)23-8-10-24(11-9-23)37-14-18-43-19-15-37)20-27(45-31)30(40)33-26(22-6-4-3-5-7-22)21-36-12-16-42-17-13-36/h3-11,20,26H,2,12-19,21H2,1H3,(H,33,40)(H,34,35,39)/t26-/m1/s1.
What are the key properties of ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate?
ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate has a molecular weight of 632.74 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate is sourced from PubChem (CID 66786779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).