4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide

C55H75IN2O4S2 — CID 158462633

IUPAC4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide
SMILESCOc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCCI)cc1.COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCCNC#N)cc1
InChIInChI=1S/C28H38N2O2S.C27H37IO2S/c1-28(22-12-14-23(31-2)15-13-22)20-33-27-19-24(32-3)16-17-25(27)26(28)11-9-7-5-4-6-8-10-18-30-21-29;1-27(21-12-14-22(29-2)15-13-21)20-31-26-19-23(30-3)16-17-24(26)25(27)11-9-7-5-4-6-8-10-18-28/h12-17,19,26,30H,4-11,18,20H2,1-3H3;12-17,19,25H,4-11,18,20H2,1-3H3
InChIKeyHFJFANYSAKVIQC-UHFFFAOYSA-N
MW1019.25 g/mol
LogP15.45
Rot. Bonds25

About 4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide

4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide (PubChem CID 158462633) has the molecular formula C55H75IN2O4S2 and a molecular weight of 1019.25 g/mol. Its IUPAC name is 4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide.

Molecular Properties

Compound Name4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide
PubChem CID158462633
Molecular FormulaC55H75IN2O4S2
Molecular Weight1019.25 g/mol
Exact Mass1018.42
IUPAC Name4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide
SMILESCOc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCCI)cc1.COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCCNC#N)cc1
InChIInChI=1S/C28H38N2O2S.C27H37IO2S/c1-28(22-12-14-23(31-2)15-13-22)20-33-27-19-24(32-3)16-17-25(27)26(28)11-9-7-5-4-6-8-10-18-30-21-29;1-27(21-12-14-22(29-2)15-13-21)20-31-26-19-23(30-3)16-17-24(26)25(27)11-9-7-5-4-6-8-10-18-28/h12-17,19,26,30H,4-11,18,20H2,1-3H3;12-17,19,25H,4-11,18,20H2,1-3H3
InChIKeyHFJFANYSAKVIQC-UHFFFAOYSA-N
XLogP15.45
TPSA72.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.25
LogP ≤ 515.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide?
The IUPAC name of 4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide (CID 158462633) is 4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide.
What is the SMILES notation for 4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide?
The canonical SMILES for 4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide is COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCCI)cc1.COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCCNC#N)cc1.
What is the InChIKey of 4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide?
The InChIKey is HFJFANYSAKVIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2S.C27H37IO2S/c1-28(22-12-14-23(31-2)15-13-22)20-33-27-19-24(32-3)16-17-25(27)26(28)11-9-7-5-4-6-8-10-18-30-21-29;1-27(21-12-14-22(29-2)15-13-21)20-31-26-19-23(30-3)16-17-24(26)25(27)11-9-7-5-4-6-8-10-18-28/h12-17,19,26,30H,4-11,18,20H2,1-3H3;12-17,19,25H,4-11,18,20H2,1-3H3.
What are the key properties of 4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide?
4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide has a molecular weight of 1019.25 g/mol, XLogP of 15.45, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide is sourced from PubChem (CID 158462633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).