ethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate

C16H13NO4S — CID 134915465

IUPACethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate
SMILESCCOC(=O)C1=C(N)Sc2c(c3ccccc3oc2=O)C=C1
InChIInChI=1S/C16H13NO4S/c1-2-20-15(18)11-8-7-10-9-5-3-4-6-12(9)21-16(19)13(10)22-14(11)17/h3-8H,2,17H2,1H3
InChIKeyQUXPNUDPGURKAH-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.65
Rot. Bonds2

About ethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate

ethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate (PubChem CID 134915465) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is ethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate.

Molecular Properties

Compound Nameethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate
PubChem CID134915465
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Nameethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate
SMILESCCOC(=O)C1=C(N)Sc2c(c3ccccc3oc2=O)C=C1
InChIInChI=1S/C16H13NO4S/c1-2-20-15(18)11-8-7-10-9-5-3-4-6-12(9)21-16(19)13(10)22-14(11)17/h3-8H,2,17H2,1H3
InChIKeyQUXPNUDPGURKAH-UHFFFAOYSA-N
XLogP2.65
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate
CID 102383188
ethyl 1-methyl-3-oxo-[1]benzofuro[3,2-f]chromene-2-carboxylate
CID 11594938
ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate
CID 7056969
ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
CID 102107921
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024
ethyl 2-chloro-1-benzofuran-3-carboxylate
CID 151284906
ethyl dibenzofuran-1-carboxylate
CID 11858911
ethyl 4-oxo-3-phenyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate
CID 53377063
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
3,4-diethoxychromen-2-one
CID 90255816
ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate
CID 170872042

Frequently Asked Questions

What is the IUPAC name of ethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate?
The IUPAC name of ethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate (CID 134915465) is ethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate.
What is the SMILES notation for ethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate?
The canonical SMILES for ethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate is CCOC(=O)C1=C(N)Sc2c(c3ccccc3oc2=O)C=C1.
What is the InChIKey of ethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate?
The InChIKey is QUXPNUDPGURKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-2-20-15(18)11-8-7-10-9-5-3-4-6-12(9)21-16(19)13(10)22-14(11)17/h3-8H,2,17H2,1H3.
What are the key properties of ethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate?
ethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-amino-6-oxothiepino[2,3-c]chromene-9-carboxylate is sourced from PubChem (CID 134915465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).