8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one

C20H18N2O5S — CID 32903287

IUPAC8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCN(C(=O)c4cccs4)CC3)c(=O)oc12
InChIInChI=1S/C20H18N2O5S/c1-26-15-5-2-4-13-12-14(20(25)27-17(13)15)18(23)21-7-9-22(10-8-21)19(24)16-6-3-11-28-16/h2-6,11-12H,7-10H2,1H3
InChIKeyNAOLIZJIWZQRIG-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.46
Rot. Bonds3

About 8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one

8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 32903287) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one
PubChem CID32903287
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCN(C(=O)c4cccs4)CC3)c(=O)oc12
InChIInChI=1S/C20H18N2O5S/c1-26-15-5-2-4-13-12-14(20(25)27-17(13)15)18(23)21-7-9-22(10-8-21)19(24)16-6-3-11-28-16/h2-6,11-12H,7-10H2,1H3
InChIKeyNAOLIZJIWZQRIG-UHFFFAOYSA-N
XLogP2.46
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
CID 1167270
3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 3238543
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 1045007
8-methoxy-3-(1-oxa-4-thia-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one
CID 90510684
8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 146078620
8-methoxy-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one
CID 122341533
8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one
CID 72720367
1-(8-methoxy-2-oxochromene-3-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 26462498
3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one
CID 3137792

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one (CID 32903287) is 8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one is COc1cccc2cc(C(=O)N3CCN(C(=O)c4cccs4)CC3)c(=O)oc12.
What is the InChIKey of 8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one?
The InChIKey is NAOLIZJIWZQRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-26-15-5-2-4-13-12-14(20(25)27-17(13)15)18(23)21-7-9-22(10-8-21)19(24)16-6-3-11-28-16/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one?
8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one has a molecular weight of 398.44 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 32903287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).