tert-butyl 2-[(E)-3-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C29H32ClN3O5S2 — CID 22709440

IUPACtert-butyl 2-[(E)-3-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(/C=C/C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cc2C1
InChIInChI=1S/C29H32ClN3O5S2/c1-29(2,3)38-28(35)32-11-10-26-22(19-32)17-24(39-26)7-9-27(34)31-12-14-33(15-13-31)40(36,37)25-8-5-20-16-23(30)6-4-21(20)18-25/h4-9,16-18H,10-15,19H2,1-3H3/b9-7+
InChIKeyMVEOHIGPMSIKIG-VQHVLOKHSA-N
MW602.18 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl 2-[(E)-3-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[(E)-3-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 22709440) has the molecular formula C29H32ClN3O5S2 and a molecular weight of 602.18 g/mol. Its IUPAC name is tert-butyl 2-[(E)-3-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-3-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID22709440
Molecular FormulaC29H32ClN3O5S2
Molecular Weight602.18 g/mol
Exact Mass601.15
IUPAC Nametert-butyl 2-[(E)-3-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(/C=C/C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cc2C1
InChIInChI=1S/C29H32ClN3O5S2/c1-29(2,3)38-28(35)32-11-10-26-22(19-32)17-24(39-26)7-9-27(34)31-12-14-33(15-13-31)40(36,37)25-8-5-20-16-23(30)6-4-21(20)18-25/h4-9,16-18H,10-15,19H2,1-3H3/b9-7+
InChIKeyMVEOHIGPMSIKIG-VQHVLOKHSA-N
XLogP5.39
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.18
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-3-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-3-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 22709440) is tert-butyl 2-[(E)-3-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-3-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-3-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sc(/C=C/C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cc2C1.
What is the InChIKey of tert-butyl 2-[(E)-3-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is MVEOHIGPMSIKIG-VQHVLOKHSA-N. The full InChI is InChI=1S/C29H32ClN3O5S2/c1-29(2,3)38-28(35)32-11-10-26-22(19-32)17-24(39-26)7-9-27(34)31-12-14-33(15-13-31)40(36,37)25-8-5-20-16-23(30)6-4-21(20)18-25/h4-9,16-18H,10-15,19H2,1-3H3/b9-7+.
What are the key properties of tert-butyl 2-[(E)-3-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-[(E)-3-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 602.18 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-3-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 22709440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).