N-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide

C16H11IN2O2S2 — CID 163456625

IUPACN-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide
SMILESO=C(NCCI)c1c(=O)c2ccsc2n2c1sc1ccccc12
InChIInChI=1S/C16H11IN2O2S2/c17-6-7-18-14(21)12-13(20)9-5-8-22-15(9)19-10-3-1-2-4-11(10)23-16(12)19/h1-5,8H,6-7H2,(H,18,21)
InChIKeyBLBDHJSKTUTWKY-UHFFFAOYSA-N
MW454.31 g/mol
LogP3.89
Rot. Bonds3

About N-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide

N-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide (PubChem CID 163456625) has the molecular formula C16H11IN2O2S2 and a molecular weight of 454.31 g/mol. Its IUPAC name is N-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide.

Molecular Properties

Compound NameN-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide
PubChem CID163456625
Molecular FormulaC16H11IN2O2S2
Molecular Weight454.31 g/mol
Exact Mass453.93
IUPAC NameN-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide
SMILESO=C(NCCI)c1c(=O)c2ccsc2n2c1sc1ccccc12
InChIInChI=1S/C16H11IN2O2S2/c17-6-7-18-14(21)12-13(20)9-5-8-22-15(9)19-10-3-1-2-4-11(10)23-16(12)19/h1-5,8H,6-7H2,(H,18,21)
InChIKeyBLBDHJSKTUTWKY-UHFFFAOYSA-N
XLogP3.89
TPSA50.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide?
The IUPAC name of N-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide (CID 163456625) is N-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide.
What is the SMILES notation for N-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide?
The canonical SMILES for N-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide is O=C(NCCI)c1c(=O)c2ccsc2n2c1sc1ccccc12.
What is the InChIKey of N-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide?
The InChIKey is BLBDHJSKTUTWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IN2O2S2/c17-6-7-18-14(21)12-13(20)9-5-8-22-15(9)19-10-3-1-2-4-11(10)23-16(12)19/h1-5,8H,6-7H2,(H,18,21).
What are the key properties of N-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide?
N-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide has a molecular weight of 454.31 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide is sourced from PubChem (CID 163456625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).