[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate

C24H30ClN3O4S — CID 175915615

IUPAC[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate
SMILESCCCN1CCN(C(=O)Oc2cc3c(s2)CCN([C@H](C(=O)OC)c2ccccc2Cl)C3)CC1
InChIInChI=1S/C24H30ClN3O4S/c1-3-9-26-11-13-27(14-12-26)24(30)32-21-15-17-16-28(10-8-20(17)33-21)22(23(29)31-2)18-6-4-5-7-19(18)25/h4-7,15,22H,3,8-14,16H2,1-2H3/t22-/m0/s1
InChIKeyZFSBCHZYTBXAEQ-QFIPXVFZSA-N
MW492.04 g/mol
LogP4.20
Rot. Bonds6

About [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate

[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate (PubChem CID 175915615) has the molecular formula C24H30ClN3O4S and a molecular weight of 492.04 g/mol. Its IUPAC name is [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate
PubChem CID175915615
Molecular FormulaC24H30ClN3O4S
Molecular Weight492.04 g/mol
Exact Mass491.16
IUPAC Name[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate
SMILESCCCN1CCN(C(=O)Oc2cc3c(s2)CCN([C@H](C(=O)OC)c2ccccc2Cl)C3)CC1
InChIInChI=1S/C24H30ClN3O4S/c1-3-9-26-11-13-27(14-12-26)24(30)32-21-15-17-16-28(10-8-20(17)33-21)22(23(29)31-2)18-6-4-5-7-19(18)25/h4-7,15,22H,3,8-14,16H2,1-2H3/t22-/m0/s1
InChIKeyZFSBCHZYTBXAEQ-QFIPXVFZSA-N
XLogP4.20
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate with MolForge

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Related Compounds

[5-[(1S)-1-(2-chlorophenyl)-2-oxo-2-(trideuteriomethoxy)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyrrolidine-1-carboxylate
CID 77105993
methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate
CID 57387803
trideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate
CID 77105398
[5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-phenylprop-2-enoate
CID 175038997
methyl 2-(2-chlorophenyl)-2-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 77247889
methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate
CID 156703737
2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride
CID 71082518
[5-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
CID 53378560
acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
CID 159735645
ethoxyethane;methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 174665501
methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one
CID 69368303

Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate?
The IUPAC name of [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate (CID 175915615) is [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate.
What is the SMILES notation for [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate?
The canonical SMILES for [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate is CCCN1CCN(C(=O)Oc2cc3c(s2)CCN([C@H](C(=O)OC)c2ccccc2Cl)C3)CC1.
What is the InChIKey of [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate?
The InChIKey is ZFSBCHZYTBXAEQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30ClN3O4S/c1-3-9-26-11-13-27(14-12-26)24(30)32-21-15-17-16-28(10-8-20(17)33-21)22(23(29)31-2)18-6-4-5-7-19(18)25/h4-7,15,22H,3,8-14,16H2,1-2H3/t22-/m0/s1.
What are the key properties of [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate?
[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate has a molecular weight of 492.04 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-propylpiperazine-1-carboxylate is sourced from PubChem (CID 175915615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).