2-(4-ethoxyphenyl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide

C22H28N4O4S — CID 30862540

IUPAC2-(4-ethoxyphenyl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
SMILESCCOc1ccc(CC(=O)Nc2c3c(nn2CC(=O)NC[C@H]2CCCO2)CSC3)cc1
InChIInChI=1S/C22H28N4O4S/c1-2-29-16-7-5-15(6-8-16)10-20(27)24-22-18-13-31-14-19(18)25-26(22)12-21(28)23-11-17-4-3-9-30-17/h5-8,17H,2-4,9-14H2,1H3,(H,23,28)(H,24,27)/t17-/m1/s1
InChIKeyIHHXRZGHOLJPGW-QGZVFWFLSA-N
MW444.56 g/mol
LogP2.51
Rot. Bonds9

About 2-(4-ethoxyphenyl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide

2-(4-ethoxyphenyl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide (PubChem CID 30862540) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
PubChem CID30862540
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name2-(4-ethoxyphenyl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
SMILESCCOc1ccc(CC(=O)Nc2c3c(nn2CC(=O)NC[C@H]2CCCO2)CSC3)cc1
InChIInChI=1S/C22H28N4O4S/c1-2-29-16-7-5-15(6-8-16)10-20(27)24-22-18-13-31-14-19(18)25-26(22)12-21(28)23-11-17-4-3-9-30-17/h5-8,17H,2-4,9-14H2,1H3,(H,23,28)(H,24,27)/t17-/m1/s1
InChIKeyIHHXRZGHOLJPGW-QGZVFWFLSA-N
XLogP2.51
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide
CID 30862500
5-bromo-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 30862452
2-(1,2-benzoxazol-3-yl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 51696585
2-chloro-N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 30862513
2-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 7484218
2-[(4-ethoxyphenyl)methyl-methylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 78793510
4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 2850672
2-(4-ethoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54811659
4-ethoxy-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832747
2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7531392
5-[(4-ethoxyphenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 756937
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide (CID 30862540) is 2-(4-ethoxyphenyl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide is CCOc1ccc(CC(=O)Nc2c3c(nn2CC(=O)NC[C@H]2CCCO2)CSC3)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The InChIKey is IHHXRZGHOLJPGW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-2-29-16-7-5-15(6-8-16)10-20(27)24-22-18-13-31-14-19(18)25-26(22)12-21(28)23-11-17-4-3-9-30-17/h5-8,17H,2-4,9-14H2,1H3,(H,23,28)(H,24,27)/t17-/m1/s1.
What are the key properties of 2-(4-ethoxyphenyl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
2-(4-ethoxyphenyl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide is sourced from PubChem (CID 30862540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).