ethyl 6-chloro-1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate

C27H24ClFN4O4S — CID 59699639

IUPACethyl 6-chloro-1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(Cl)cnc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C27H24ClFN4O4S/c1-2-37-27(36)22-23(31-8-10-32(11-9-31)25(34)21-7-4-12-38-21)20-14-18(28)15-30-24(20)33(26(22)35)16-17-5-3-6-19(29)13-17/h3-7,12-15H,2,8-11,16H2,1H3
InChIKeyMQYSKMLDCRLAQM-UHFFFAOYSA-N
MW555.03 g/mol
LogP4.44
Rot. Bonds6

About ethyl 6-chloro-1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate

ethyl 6-chloro-1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (PubChem CID 59699639) has the molecular formula C27H24ClFN4O4S and a molecular weight of 555.03 g/mol. Its IUPAC name is ethyl 6-chloro-1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
PubChem CID59699639
Molecular FormulaC27H24ClFN4O4S
Molecular Weight555.03 g/mol
Exact Mass554.12
IUPAC Nameethyl 6-chloro-1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(Cl)cnc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C27H24ClFN4O4S/c1-2-37-27(36)22-23(31-8-10-32(11-9-31)25(34)21-7-4-12-38-21)20-14-18(28)15-30-24(20)33(26(22)35)16-17-5-3-6-19(29)13-17/h3-7,12-15H,2,8-11,16H2,1H3
InChIKeyMQYSKMLDCRLAQM-UHFFFAOYSA-N
XLogP4.44
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.03
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (CID 59699639) is ethyl 6-chloro-1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(Cl)cnc2n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of ethyl 6-chloro-1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The InChIKey is MQYSKMLDCRLAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O4S/c1-2-37-27(36)22-23(31-8-10-32(11-9-31)25(34)21-7-4-12-38-21)20-14-18(28)15-30-24(20)33(26(22)35)16-17-5-3-6-19(29)13-17/h3-7,12-15H,2,8-11,16H2,1H3.
What are the key properties of ethyl 6-chloro-1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
ethyl 6-chloro-1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate has a molecular weight of 555.03 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 59699639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).