ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone

C40H41ClN8O8S2 — CID 157189241

IUPACethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone
SMILESCCOC(=O)c1c(Cl)c2cccnc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2[nH]c1=O.O=C(c1cccs1)N1CCNCC1
InChIInChI=1S/C20H20N4O4S.C11H9ClN2O3.C9H12N2OS/c1-2-28-20(27)15-16(13-5-3-7-21-17(13)22-18(15)25)23-8-10-24(11-9-23)19(26)14-6-4-12-29-14;1-2-17-11(16)7-8(12)6-4-3-5-13-9(6)14-10(7)15;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h3-7,12H,2,8-11H2,1H3,(H,21,22,25);3-5H,2H2,1H3,(H,13,14,15);1-2,7,10H,3-6H2
InChIKeyAPMOMQCZFZWETI-UHFFFAOYSA-N
MW861.40 g/mol
LogP4.67
Rot. Bonds7

About ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone

ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone (PubChem CID 157189241) has the molecular formula C40H41ClN8O8S2 and a molecular weight of 861.40 g/mol. Its IUPAC name is ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone.

Molecular Properties

Compound Nameethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone
PubChem CID157189241
Molecular FormulaC40H41ClN8O8S2
Molecular Weight861.40 g/mol
Exact Mass860.22
IUPAC Nameethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone
SMILESCCOC(=O)c1c(Cl)c2cccnc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2[nH]c1=O.O=C(c1cccs1)N1CCNCC1
InChIInChI=1S/C20H20N4O4S.C11H9ClN2O3.C9H12N2OS/c1-2-28-20(27)15-16(13-5-3-7-21-17(13)22-18(15)25)23-8-10-24(11-9-23)19(26)14-6-4-12-29-14;1-2-17-11(16)7-8(12)6-4-3-5-13-9(6)14-10(7)15;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h3-7,12H,2,8-11H2,1H3,(H,21,22,25);3-5H,2H2,1H3,(H,13,14,15);1-2,7,10H,3-6H2
InChIKeyAPMOMQCZFZWETI-UHFFFAOYSA-N
XLogP4.67
TPSA199.99 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.40
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone?
The IUPAC name of ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone (CID 157189241) is ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone.
What is the SMILES notation for ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone?
The canonical SMILES for ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone is CCOC(=O)c1c(Cl)c2cccnc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2[nH]c1=O.O=C(c1cccs1)N1CCNCC1.
What is the InChIKey of ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone?
The InChIKey is APMOMQCZFZWETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S.C11H9ClN2O3.C9H12N2OS/c1-2-28-20(27)15-16(13-5-3-7-21-17(13)22-18(15)25)23-8-10-24(11-9-23)19(26)14-6-4-12-29-14;1-2-17-11(16)7-8(12)6-4-3-5-13-9(6)14-10(7)15;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h3-7,12H,2,8-11H2,1H3,(H,21,22,25);3-5H,2H2,1H3,(H,13,14,15);1-2,7,10H,3-6H2.
What are the key properties of ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone?
ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone has a molecular weight of 861.40 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone is sourced from PubChem (CID 157189241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).