[2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium

C35H64IN2O5SSi+ — CID 163829907

IUPAC[2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium
SMILESCOC(=O)c1sc(I)cc1N(C(=O)C1CCC(C)CC1)C(CO[N+](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H64IN2O5SSi/c1-22(2)38(23(3)4,24(5)6)42-20-30(21-43-45(25(7)8,26(9)10)27(11)12)37(34(39)29-17-15-28(13)16-18-29)31-19-32(36)44-33(31)35(40)41-14/h19,22-30H,15-18,20-21H2,1-14H3/q+1
InChIKeyYNDKTKMPXVACNB-UHFFFAOYSA-N
MW779.96 g/mol
LogP9.83
Rot. Bonds16

About [2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium

[2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium (PubChem CID 163829907) has the molecular formula C35H64IN2O5SSi+ and a molecular weight of 779.96 g/mol. Its IUPAC name is [2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium.

Molecular Properties

Compound Name[2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium
PubChem CID163829907
Molecular FormulaC35H64IN2O5SSi+
Molecular Weight779.96 g/mol
Exact Mass779.33
IUPAC Name[2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium
SMILESCOC(=O)c1sc(I)cc1N(C(=O)C1CCC(C)CC1)C(CO[N+](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H64IN2O5SSi/c1-22(2)38(23(3)4,24(5)6)42-20-30(21-43-45(25(7)8,26(9)10)27(11)12)37(34(39)29-17-15-28(13)16-18-29)31-19-32(36)44-33(31)35(40)41-14/h19,22-30H,15-18,20-21H2,1-14H3/q+1
InChIKeyYNDKTKMPXVACNB-UHFFFAOYSA-N
XLogP9.83
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.96
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate
CID 143672558
methyl 5-boranyl-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 145493279
methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 70803561
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71055048
2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid
CID 123341177
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 58113868
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 66849562
methyl 5-methyl-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate
CID 143623847
4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate
CID 160527405
5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 143324551
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(2-pyridin-2-ylethynyl)phenyl]thiophene-2-carboxylate
CID 145493282
methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58115604

Frequently Asked Questions

What is the IUPAC name of [2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium?
The IUPAC name of [2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium (CID 163829907) is [2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium.
What is the SMILES notation for [2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium?
The canonical SMILES for [2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium is COC(=O)c1sc(I)cc1N(C(=O)C1CCC(C)CC1)C(CO[N+](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium?
The InChIKey is YNDKTKMPXVACNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64IN2O5SSi/c1-22(2)38(23(3)4,24(5)6)42-20-30(21-43-45(25(7)8,26(9)10)27(11)12)37(34(39)29-17-15-28(13)16-18-29)31-19-32(36)44-33(31)35(40)41-14/h19,22-30H,15-18,20-21H2,1-14H3/q+1.
What are the key properties of [2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium?
[2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium has a molecular weight of 779.96 g/mol, XLogP of 9.83, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-iodo-2-methoxycarbonylthiophen-3-yl)-(4-methylcyclohexanecarbonyl)amino]-3-tri(propan-2-yl)silyloxypropoxy]-tri(propan-2-yl)azanium is sourced from PubChem (CID 163829907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).