thiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate

C26H18N6O8S2 — CID 10579560

IUPACthiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate
SMILESO=C(OCc1cccs1)C1=NN(c2ccc([N+](=O)[O-])cc2)C23C(=O)OC[C@@]24SC=C[C@H]4N(c2ccc([N+](=O)[O-])cc2)N13
InChIInChI=1S/C26H18N6O8S2/c33-23(39-14-20-2-1-12-41-20)22-27-29(17-5-9-19(10-6-17)32(37)38)26-24(34)40-15-25(26)21(11-13-42-25)28(30(22)26)16-3-7-18(8-4-16)31(35)36/h1-13,21H,14-15H2/t21-,25+,26?/m1/s1
InChIKeyBNZWRRCRAIPSPH-YUHGSZGMSA-N
MW606.60 g/mol
LogP3.80
Rot. Bonds7

About thiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate

thiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate (PubChem CID 10579560) has the molecular formula C26H18N6O8S2 and a molecular weight of 606.60 g/mol. Its IUPAC name is thiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate
PubChem CID10579560
Molecular FormulaC26H18N6O8S2
Molecular Weight606.60 g/mol
Exact Mass606.06
IUPAC Namethiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate
SMILESO=C(OCc1cccs1)C1=NN(c2ccc([N+](=O)[O-])cc2)C23C(=O)OC[C@@]24SC=C[C@H]4N(c2ccc([N+](=O)[O-])cc2)N13
InChIInChI=1S/C26H18N6O8S2/c33-23(39-14-20-2-1-12-41-20)22-27-29(17-5-9-19(10-6-17)32(37)38)26-24(34)40-15-25(26)21(11-13-42-25)28(30(22)26)16-3-7-18(8-4-16)31(35)36/h1-13,21H,14-15H2/t21-,25+,26?/m1/s1
InChIKeyBNZWRRCRAIPSPH-YUHGSZGMSA-N
XLogP3.80
TPSA160.96 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.60
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze thiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate?
The IUPAC name of thiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate (CID 10579560) is thiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate is O=C(OCc1cccs1)C1=NN(c2ccc([N+](=O)[O-])cc2)C23C(=O)OC[C@@]24SC=C[C@H]4N(c2ccc([N+](=O)[O-])cc2)N13.
What is the InChIKey of thiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate?
The InChIKey is BNZWRRCRAIPSPH-YUHGSZGMSA-N. The full InChI is InChI=1S/C26H18N6O8S2/c33-23(39-14-20-2-1-12-41-20)22-27-29(17-5-9-19(10-6-17)32(37)38)26-24(34)40-15-25(26)21(11-13-42-25)28(30(22)26)16-3-7-18(8-4-16)31(35)36/h1-13,21H,14-15H2/t21-,25+,26?/m1/s1.
What are the key properties of thiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate?
thiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate has a molecular weight of 606.60 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate is sourced from PubChem (CID 10579560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).