ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate

C15H14N2O7S2 — CID 146313388

IUPACethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate
SMILESCCOC(=O)[C@@H]1c2c(sc3ccccc23)[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H14N2O7S2/c1-2-23-14(18)12-11-8-5-3-4-6-10(8)25-13(11)9-7-16(12)15(19)17(9)24-26(20,21)22/h3-6,9,12H,2,7H2,1H3,(H,20,21,22)/t9-,12+/m1/s1
InChIKeyMSERIOGOPHBGRA-SKDRFNHKSA-N
MW398.42 g/mol
LogP2.03
Rot. Bonds4

About ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate

ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate (PubChem CID 146313388) has the molecular formula C15H14N2O7S2 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate
PubChem CID146313388
Molecular FormulaC15H14N2O7S2
Molecular Weight398.42 g/mol
Exact Mass398.02
IUPAC Nameethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate
SMILESCCOC(=O)[C@@H]1c2c(sc3ccccc23)[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H14N2O7S2/c1-2-23-14(18)12-11-8-5-3-4-6-10(8)25-13(11)9-7-16(12)15(19)17(9)24-26(20,21)22/h3-6,9,12H,2,7H2,1H3,(H,20,21,22)/t9-,12+/m1/s1
InChIKeyMSERIOGOPHBGRA-SKDRFNHKSA-N
XLogP2.03
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate?
The IUPAC name of ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate (CID 146313388) is ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate.
What is the SMILES notation for ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate?
The canonical SMILES for ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate is CCOC(=O)[C@@H]1c2c(sc3ccccc23)[C@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate?
The InChIKey is MSERIOGOPHBGRA-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H14N2O7S2/c1-2-23-14(18)12-11-8-5-3-4-6-10(8)25-13(11)9-7-16(12)15(19)17(9)24-26(20,21)22/h3-6,9,12H,2,7H2,1H3,(H,20,21,22)/t9-,12+/m1/s1.
What are the key properties of ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate?
ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate is sourced from PubChem (CID 146313388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).